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: In vitro inhibition of [3H]-THIP binding to Gamma-aminobutyric acid receptor of human astrocytes
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](N)c1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL285783
- Molecule type: Small molecule
- Molecular weight: 128.13
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: 0.4
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: C[C@@H](N)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL441420
- Molecule type: Small molecule
- Molecular weight: 115.13
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.03
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on fbp69 gene expression in Clostridium difficile 6269 at 0.5 times MIC by real-time PCR analysis
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL1753
- Preferred name: CLINDAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.99
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- 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: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4
- Preferred name: OFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 361.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 1.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4098019
- Molecule type: Small molecule
- Molecular weight: 551.4
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.99
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1nc(/C=C/CCCCCC(=O)NO)cs1
- Properties:
- ChEMBL ID: CHEMBL5186798
- Molecular weight: 264.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: O=C(CCCCC/C=C\c1csc(Br)n1)NO
- Properties:
- ChEMBL ID: CHEMBL5193020
- Molecular weight: 319.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: L-lactate dehydrogenase A chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(F)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4763489
- Molecule type: Unknown
- Molecular weight: 600.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4786033
- Molecule type: Unknown
- Molecular weight: 588.69
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 5.69
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF-1 mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 1 hr by minimal clonic seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1ccc(Oc2ccc(Br)cc2)cc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1668370
- Molecule type: Small molecule
- Molecular weight: 396.24
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: Cc1cc(Oc2ccc(/C=N\NC(=O)c3ccncc3)cc2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1668372
- Molecule type: Small molecule
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to ALP (unknown origin) by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)NCCn3cc(CCC[N+]4=C(/C=C/C5=C6Oc7cc(OC(=O)C8CC8)ccc7C=C6CCC5)C(C)(C)c5ccccc54)nn3)c2)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5512588
- Molecular weight: 1159.18
- Heavy atoms: 78
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 159.79
- LogP: 7.53
- Rotatable bonds: 21
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## 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: C#CCCC[N+]1=C(/C=C/C2=C3Oc4cc(OC(=O)C5CC5)ccc4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5517970
- Molecular weight: 631.55
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.54
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CLK1 V324A mutant (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL1945559
- Molecule type: Small molecule
- Molecular weight: 363.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.85
- LogP: 2.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2810; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL1349996
- Molecule type: Small molecule
- Molecular weight: 249.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL583102
- Molecule type: Protein
- Molecular weight: 1272.52
- Heavy atoms: 89
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 16
- TPSA: 425.5
- LogP: -0.67
- Rotatable bonds: 39
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL311917
- Molecule type: Small molecule
- Molecular weight: 710.9
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 197.82
- LogP: 0.99
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89.23; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5568268
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 4.07
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL384759
- Molecule type: Small molecule
- Molecular weight: 443.2
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 252.57
- LogP: -2.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59000; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1232205
- Molecule type: Small molecule
- Molecular weight: 427.2
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 232.34
- LogP: -1.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
- Properties:
- ChEMBL ID: CHEMBL3589170
- Molecule type: Small molecule
- Molecular weight: 495.41
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.43
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3589328
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.24
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of p53 mRNA expression in human HeLa cells at 4 uM after 48 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2
- Properties:
- ChEMBL ID: CHEMBL19163
- Preferred name: LUOTONIN A
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 2.97
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## 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: 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: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC cells assessed as reduction in cell viability after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL39263
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.56
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: O=C1C=C(Cl)C(O)(c2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3818410
- Molecule type: Small molecule
- Molecular weight: 299.76
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.95

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Bel7402 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78OC[C@@]9(CC[C@](C)(C=O)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2442985
- Molecule type: Unknown
- Molecular weight: 1207.36
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 26
- TPSA: 401.82
- LogP: -3.04
- Rotatable bonds: 13
- Ring count: 11
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1580; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCCCO[C@@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C1=CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL2442992
- Molecule type: Small molecule
- Molecular weight: 985.22
- Heavy atoms: 69
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 18
- TPSA: 276.14
- LogP: 1.38
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.13