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: Inhibitory concentration against LLC Lewis lung carcinoma
- Assay organism: Mus musculus
- Assay cell type: Lewis lung carcinoma
- Target name: Lewis lung carcinoma cell line
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3143993
- Molecule type: Small molecule
- Molecular weight: 259.28
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: -1
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL108358
- Preferred name: TIAZOFURIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 260.27
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: -1.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human U87MG cells at 250 nM after 6 days
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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: CC[C@@]1(OC(=O)OCCOCCOCCOCCOC(=O)CCCC[C@@H]2CCSS2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1222027
- Molecule type: Small molecule
- Molecular weight: 756.9
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 150.71
- LogP: 5.55
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 residues) using dimethylated H3K4 peptide substrate preincubated for 10 mins followed by substrate addition by HPLC-MS analysis
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759861
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759654
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Mus musculus Swiss albino (mouse) assessed as horizontal locomotor activity at 100 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1242807
- Molecule type: Small molecule
- Molecular weight: 539.09
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.63
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## 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: Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1241545
- Molecule type: Small molecule
- Molecular weight: 548.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.09
- LogP: 3.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1373
- Preferred name: MODAFINIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 66.15
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2043240
- Molecule type: Small molecule
- Molecular weight: 358.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.38
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of type II fatty acid biosynthesis pathway in Mycobacterium aurum at 50 uM after 12 hrs by lacZ reporter assay relative to untreated control
- Assay organism: Mycolicibacterium aurum
- Target name: Mycolicibacterium aurum
- Target type: ORGANISM
- Target organism: Mycolicibacterium aurum

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(NC2CCCCC2)cc1)C1CC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1290085
- Molecule type: Small molecule
- Molecular weight: 353.89
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.66

## 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: CCCCCCCNc1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1290086
- Molecule type: Small molecule
- Molecular weight: 369.94
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.71
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Spleen
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5084156
- Molecule type: Unknown
- Molecular weight: 913.64
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 159.04
- LogP: 5.57
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## 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
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5089694
- Molecule type: Unknown
- Molecular weight: 957.7
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 170.48
- LogP: 4.96
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL255858
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.62
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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: CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL450013
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.48
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
- Assay organism: Macaca mulatta
- Assay cell type: HEK293
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Macaca mulatta

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL4159247
- Molecule type: Small molecule
- Molecular weight: 577.63
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.56
- LogP: 4.82
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.5; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: Cc1cccc(F)c1Cn1c(C)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4173065
- Molecule type: Small molecule
- Molecular weight: 685.72
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.95
- LogP: 4.94
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in dog liver microsomes at 10 uM up to 120 mins by HPLC analysis
- Assay organism: Canis lupus familiaris
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
- Properties:
- ChEMBL ID: CHEMBL3601478
- Molecule type: Small molecule
- Molecular weight: 341.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.69
- LogP: 0.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3601465
- Molecule type: Small molecule
- Molecular weight: 297.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.46
- LogP: 0.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to KCTD16 in wild type mouse brain membrane using resin-bound immobilized compound incubated for overnight by pull-down experiment based immunoblot analysis
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: BTB/POZ domain-containing protein KCTD16
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4459789
- Molecule type: Unknown
- Molecular weight: 1915.27
- Heavy atoms: 136
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 25
- TPSA: 701.58
- LogP: -4
- Rotatable bonds: 57
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4472890
- Molecule type: Unknown
- Molecular weight: 2077.38
- Heavy atoms: 149
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 27
- TPSA: 742.04
- LogP: -2.63
- Rotatable bonds: 57
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of dCK deficient CEM cells by SRB assay in presence of dipyridamole
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL231312
- Molecule type: Small molecule
- Molecular weight: 571.86
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 185.42
- LogP: 2.51
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of tubulin polymerization using purified bovine brain tubulin, activity expressed as IC50
- Assay organism: Bos taurus
- Assay tissue: Brain
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4cc(N)c(=O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL55525
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 2.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(=O)c(N)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL432102
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 2.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL6980
- Molecule type: Small molecule
- Molecular weight: 227.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.28
- LogP: 3.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.47

## 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 GI50; value 20844.91; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
- Properties:
- ChEMBL ID: CHEMBL280074
- Preferred name: OLOMOUCINE
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 1.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of nitric oxide radical scavenging activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Nc2ccc(Cl)cc2)sc(C(=O)c2ccc(C)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL244037
- Molecule type: Small molecule
- Molecular weight: 399.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.4
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## 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: Cc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(C)c2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL244468
- Molecule type: Small molecule
- Molecular weight: 365.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0