jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
- Properties:
- ChEMBL ID: CHEMBL3771364
- Molecule type: Small molecule
- Molecular weight: 382.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: 2.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.35; units nM; pChEMBL 9.46

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCOCCC3=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL5193496
- Molecular weight: 411.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.92
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human NK1 receptor expressed in CHO cells assessed as inhibition of SP-induced intracellular Ca2+ increase by Fura-2 assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)N2C(=O)C(NC(C)=O)C1
- Properties:
- ChEMBL ID: CHEMBL1916634
- Molecule type: Small molecule
- Molecular weight: 599.69
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.91
- LogP: 2.57
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C2CCC(C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N2C(=O)C(NC(C)=O)C1
- Properties:
- ChEMBL ID: CHEMBL1916633
- Molecule type: Small molecule
- Molecular weight: 721.66
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 149.7
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL220294
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.38
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 191; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL374184
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast alpha-glucosidase
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL80254
- Molecule type: Small molecule
- Molecular weight: 133.15
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -2.33
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: OC[C@@H]1NC[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL406973
- Molecule type: Small molecule
- Molecular weight: 133.15
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -2.33
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as growth inhibition at 0.01 to 10 uM after 5 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1825089
- Molecule type: Small molecule
- Molecular weight: 513.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 105.48
- LogP: 3.56
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL1825102
- Molecule type: Small molecule
- Molecular weight: 492.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 118.79
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HUVEC assessed as reduction in cell viability at 10 to 100 uM measured after 30 mins by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=N)NCCC(=O)c1cc(Cl)ccc1N
- Properties:
- ChEMBL ID: CHEMBL4872412
- Molecule type: Unknown
- Molecular weight: 239.71
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.97
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## 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: COc1ccc(N)c(C(O)CCNC(=N)c2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4867622
- Molecule type: Unknown
- Molecular weight: 367.37
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 91.36
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RIPK3 (unknown origin) by Kinomescan method
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL189354
- Molecule type: Small molecule
- Molecular weight: 575.55
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.34
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4540715
- Molecule type: Unknown
- Molecular weight: 529.52
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 6.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to c-KIT1 G-quadruplex DNA (unknown origin) assessed as ability to promote c-KIT G-rich sequences to form parallel G-quadruplex at 25 uM in absence of KCl measured after 10 mins by CD-spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1c2c([n+](C)c3ccccc13)-c1cc(OC)c(OC)cc1CC2.O=S(=O)([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4089938
- Molecule type: Small molecule
- Molecular weight: 583.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.81
- LogP: 4.64
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## 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: CCN(CC)CCCNc1c2c(nc3ccccc13)-c1cc(OC)c(OC)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL4100257
- Molecule type: Small molecule
- Molecular weight: 419.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.62
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 4A11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCCNn1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4590991
- Molecule type: Unknown
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 3.18
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.62

## 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(O)CCCCCCCCCCCNn1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4435658
- Molecule type: Unknown
- Molecular weight: 332.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 3.96
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX-1 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3736140
- Molecule type: Small molecule
- Molecular weight: 485.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.13
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3735721
- Molecule type: Small molecule
- Molecular weight: 490.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.9
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2417938
- Molecule type: Small molecule
- Molecular weight: 585.6
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.43
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40900; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)CCc2cccc(O)c2)CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2417936
- Molecule type: Small molecule
- Molecular weight: 592.74
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.77
- LogP: 4.1
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP8 activity in db/db BKS.Cg-Dock7m+/+ Lepr db/J mouse model of full-thickness excision using DQ-collagen substrate at 50 ug/wound/day for 14 days dosed topically 1 day after wound creation by in-situ zymography
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4215451
- Molecule type: Small molecule
- Molecular weight: 371.91
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214929
- Molecule type: Small molecule
- Molecular weight: 371.91
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4517151
- Molecule type: Unknown
- Molecular weight: 437.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.51
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.6; units nM; pChEMBL 7.81

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

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition after 48 hr by broth dilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc(C(C)=O)c(OC(=O)c2cccc(Cl)c2)cc1OC(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2282420
- Molecule type: Small molecule
- Molecular weight: 471.29
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 5.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)Oc1cc(OC(=O)c2ccccc2OC)c(C(C)=O)cc1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL2282419
- Molecule type: Small molecule
- Molecular weight: 462.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A2780S cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: A2780S
- Target name: A2780S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL453315
- Preferred name: QUESTIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## 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: COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL451766
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0