jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin polymerization in human HeLa cells assessed as tubulin cytoskeleton at 10 uM after 24 hrs by immunohistochemistry analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1-c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2313686
- Molecule type: Small molecule
- Molecular weight: 412.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2-c2ccc(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2313365
- Molecule type: Small molecule
- Molecular weight: 412.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 5.84
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BGT1 A321M mutant expressed in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Sodium- and chloride-dependent betaine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1882801
- Molecule type: Small molecule
- Molecular weight: 363.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5128.61; units nM; pChEMBL 5.29
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL96
- Preferred name: GAMMA-AMINOBUTYRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 103.12
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL1094879
- Molecule type: Small molecule
- Molecular weight: 428.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.09
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.36; units nM; pChEMBL 9.44

## Query Molecule B
- Canonical SMILES: COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL1095519
- Molecule type: Small molecule
- Molecular weight: 428.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.09
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(C2CCN(CCCN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3609358
- Molecule type: Small molecule
- Molecular weight: 401.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 22.27
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: c1ccc2c(C3CCN(CCCC4CCCCC4)CC3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3609352
- Molecule type: Small molecule
- Molecular weight: 324.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as reduction in cell viability incubated for 24 hrs by MTT 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: CCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
- Properties:
- ChEMBL ID: CHEMBL554604
- Preferred name: JORUNNAMYCIN C
- Molecule type: Small molecule
- Molecular weight: 549.58
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 143.31
- LogP: 1.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
- Properties:
- ChEMBL ID: CHEMBL451147
- Preferred name: RENIERAMYCIN M
- Molecule type: Small molecule
- Molecular weight: 575.62
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 143.31
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL54094
- Molecule type: Small molecule
- Molecular weight: 423.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 148.58
- LogP: 3.33
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL52597
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 135.69
- LogP: 4.24
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of yeast Pma1 at 100 uM preincubated for 30 mins by spectrophotometric method
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2ccco2)cn1
- Properties:
- ChEMBL ID: CHEMBL4081666
- Molecule type: Small molecule
- Molecular weight: 189.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 2.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: O=C(COc1ccc(C(=O)O)nc1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4101674
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.52
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: High affinity choline transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL1872483
- Molecule type: Small molecule
- Molecular weight: 415.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.83
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCc2nc(C)cs2)cc1OC1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3187862
- Molecule type: Small molecule
- Molecular weight: 403.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.69
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2322137
- Molecule type: Small molecule
- Molecular weight: 241.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.71
- LogP: 3.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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 IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: c1cc2c(ncc3ncc(C4CCCCC4)n32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2322142
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.98
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
- Properties:
- ChEMBL ID: CHEMBL380456
- Preferred name: (+/-)-MORACIN P
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 3.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## 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: CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
- Properties:
- ChEMBL ID: CHEMBL205924
- Preferred name: MORACIN O
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora A in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: Bortezomib-resistant ANBL6 cell
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL483158
- Preferred name: ALISERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.93
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.93
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84.2; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
- Properties:
- ChEMBL ID: CHEMBL259084
- Preferred name: MLN-8054
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 476.87
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FAM-Bid from human Mcl-1 after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
- Properties:
- ChEMBL ID: CHEMBL1672079
- Molecule type: Small molecule
- Molecular weight: 381.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.46
- LogP: 4.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 91; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
- Properties:
- ChEMBL ID: CHEMBL1672077
- Molecule type: Small molecule
- Molecular weight: 368.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.45
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1089158
- Molecule type: Small molecule
- Molecular weight: 461.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 6.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(O)C(Sc1nc(Cl)cc(NCCc2ccccc2)n1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1089825
- Molecule type: Small molecule
- Molecular weight: 449.96
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 5.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MV4-11 cells assessed as inhibition of cell viability
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOCC3c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4289556
- Molecule type: Small molecule
- Molecular weight: 496.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 102.33
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(=O)N(C)C)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4779894
- Molecule type: Unknown
- Molecular weight: 537.62
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 102.41
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antivascular activity in HUVEC cells assessed as disruption of capillary-like network of tubules formation at 0.1 uM by matrigel 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N)c1N.Cl
- Properties:
- ChEMBL ID: CHEMBL3763412
- Molecule type: Small molecule
- Molecular weight: 366.85
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.96
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N)c1N
- Properties:
- ChEMBL ID: CHEMBL256278
- Molecule type: Small molecule
- Molecular weight: 330.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.96
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1