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: Inhibition of PKCtheta
- Target name: Protein kinase C theta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL256739
- Molecule type: Small molecule
- Molecular weight: 394.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.5
- LogP: 6.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(-c3cc4c(Nc5ccc6[nH]ccc6c5)c(C#N)cnc4s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL401611
- Molecule type: Small molecule
- Molecular weight: 478.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.98
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bacillus thuringiensis
- Target type: ORGANISM
- Target organism: Bacillus thuringiensis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(c2ccc(F)cc2)NC(=S)NC1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1910246
- Molecule type: Small molecule
- Molecular weight: 366.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.59
- LogP: 1.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## 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)C1C(c2ccccc2)NC(=O)NC1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1910250
- Molecule type: Small molecule
- Molecular weight: 332.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase HCK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of morphological changes in human HEK293T cells assessed as microtubule damage at 1 to 10 uM incubated for 18 hrs by confocal fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
- Properties:
- ChEMBL ID: CHEMBL5087558
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.78
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## 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: C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5191892
- Molecular weight: 444.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.67
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced ROS production in mouse BV-2 cells at 5 uM pretreated for 18 hrs followed by LPS-stimulation and measured after 6 hrs by fluorescence microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2noc(-c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5411274
- Molecular weight: 394.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.13
- LogP: 5.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## 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: Cc1c(-c2ccccc2)oc2c(-c3nc(-c4ccccc4Br)no3)cccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5396452
- Molecular weight: 459.3
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.13
- LogP: 6.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc(Nc3ccc(C)cc3)s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1761342
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 65.5
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist effect on Ishikawa uterine cancer cell line in presence of 17-beta-estradiol
- Assay organism: Homo sapiens
- Assay cell type: Ishikawa
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL559366
- Molecule type: Small molecule
- Molecular weight: 524.01
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 7.26
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL535158
- Molecule type: Small molecule
- Molecular weight: 524.01
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 7.26
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of compound at 50 to 500 mg/L at pH 5 after 24 hrs at at 37 degC by LC-MS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4098498
- Molecule type: Small molecule
- Molecular weight: 675.85
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 195.36
- LogP: 3.47
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.06

## 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: CCCCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4070025
- Molecule type: Small molecule
- Molecular weight: 759.93
- Heavy atoms: 52
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 267.12
- LogP: 2.52
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
- Properties:
- ChEMBL ID: CHEMBL390842
- Molecule type: Small molecule
- Molecular weight: 301.17
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: -2.5
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4570.88; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
- Properties:
- ChEMBL ID: CHEMBL227429
- Molecule type: Small molecule
- Molecular weight: 301.17
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: -2.5
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 hrs by aequorin bioluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL2385466
- Molecule type: Small molecule
- Molecular weight: 498.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 7.25
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1420; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL2385460
- Molecule type: Small molecule
- Molecular weight: 514.64
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 7.66
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at DP1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prostaglandin D2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4229054
- Molecule type: Small molecule
- Molecular weight: 497.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 674; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: C[C@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4228792
- Molecule type: Small molecule
- Molecular weight: 463.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 5.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5559837
- Molecular weight: 840.1
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 188.01
- LogP: 6.92
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5560082
- Molecular weight: 884.16
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 197.24
- LogP: 6.94
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wnt/beta-catenin (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(N)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3601405
- Molecule type: Small molecule
- Molecular weight: 401.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.93
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL228226
- Molecule type: Small molecule
- Molecular weight: 331.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.97
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antialgal activity against Oscillatoria perornata assessed as inhibition measured for 96 hr
- Assay organism: Planktothrix perornata
- Target name: Planktothrix perornata
- Target type: ORGANISM
- Target organism: Planktothrix perornata

## Reference Molecule A
- Canonical SMILES: CC1(C)C=Cc2c(O)nc3ccccc3c2O1
- Properties:
- ChEMBL ID: CHEMBL1507844
- Preferred name: FLINDERSINE
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15900; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL1488010
- Preferred name: HAPLAMINE
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against log phase culture of human fibroblasts assessed as growth inhibition after 4 days
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNCCCCNC/C=C(/CS)CNCCCCNCC
- Properties:
- ChEMBL ID: CHEMBL1923565
- Molecule type: Small molecule
- Molecular weight: 330.59
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 48.12
- LogP: 1.8
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.16

## 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: CCNCCCCNCCCCNCCCCNC/C=C(/CS)CNCCCCNCCCCNCCCCNCC
- Properties:
- ChEMBL ID: CHEMBL1923567
- Molecule type: Small molecule
- Molecular weight: 615.08
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 96.24
- LogP: 3.28
- Rotatable bonds: 37
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human POTEE incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: POTE ankyrin domain family member E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4955.24; units nM; pChEMBL 5.3

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.99