jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against african green monkey Vero cells at >100 uM by green fluorescent protein based assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL275391
- Preferred name: CHRYSIN DIMETHYL ETHER
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## 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 IC50; comment Non-toxic

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1097683
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HFF1 cells incubated for 14 days under normoxic condition by clonogenecity assay
- Assay organism: Homo sapiens
- Assay cell type: HFF-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(CN(C(C)C)S(=O)(=O)c2ccccn2)cc2c1OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL2163598
- Molecule type: Small molecule
- Molecular weight: 402.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.73
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2163592
- Molecule type: Small molecule
- Molecular weight: 372.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 0.25 hrs 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: Cc1ccc([C@H]2C(=O)NC(=O)[C@@H]3CCCN23)cc1
- Properties:
- ChEMBL ID: CHEMBL2442863
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 1.16
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## 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: COc1ccccc1[C@H]1C(=O)NC(=O)[C@@H]2CCCN12
- Properties:
- ChEMBL ID: CHEMBL2442852
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 0.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition of virus-induced cytopathic effect by XTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL527087
- Preferred name: CIRCULIN F
- Molecule type: Protein
- Molecular weight: 3051.69
- Heavy atoms: 209
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 44
- TPSA: 1117.36
- LogP: -10.01
- Rotatable bonds: 34
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC3=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL525248
- Preferred name: CIRCULIN C
- Molecule type: Protein
- Molecular weight: 3101.7
- Heavy atoms: 212
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 47
- TPSA: 1171.13
- LogP: -13.44
- Rotatable bonds: 35
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human SiHa cells assessed as decrease in GFP-LC3 level by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: SiHa
- Target name: SiHa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4744378
- Molecule type: Unknown
- Molecular weight: 515.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.07
- LogP: 9.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## 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: Cc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
- Properties:
- ChEMBL ID: CHEMBL4751207
- Molecule type: Unknown
- Molecular weight: 484.08
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.93
- LogP: 9.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP8
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC(=O)C(CC(C)C)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL116150
- Molecule type: Small molecule
- Molecular weight: 286.42
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.63
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.24

## 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 Ki; relation =; value 239.88; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C(NO)C(Cc1ccccc1)C(=O)NCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL331784
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.1
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Target name: Sialic acid-specific acetylesterase
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2103772
- Preferred name: RACECADOTRIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 385.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.47
- LogP: 2.98
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment The Oberved Biotransformation Of Drug Racecadotril Was Proven To Be Mediated By Bt_3124.

## Query Molecule B
- Canonical SMILES: CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3186202
- Molecule type: Small molecule
- Molecular weight: 366.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.31
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI/ADR cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
- Properties:
- ChEMBL ID: CHEMBL96172
- Preferred name: EPOTHILONE D
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 491.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 5.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL319648
- Preferred name: EPOTHILONE C
- Molecule type: Small molecule
- Molecular weight: 477.67
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C\C(=O)O.c1ccc(C2(N3CCNCC3)C3CC4CC(C3)CC2C4)cc1
- Properties:
- ChEMBL ID: CHEMBL3414951
- Molecule type: Small molecule
- Molecular weight: 412.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(N1CCN(C2(c3ccccc3)C3CC4CC(C3)CC2C4)CC1)n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL3414960
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL233389
- Molecule type: Small molecule
- Molecular weight: 392.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 5.24
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 392; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL233390
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.05
- LogP: 5.55
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hepatoprotective activity in BALB/c mouse assessed as at 46 mg/kg, ip assessed as reduction of plasma alanine amino transferase levels after 72 hrs post dose
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@@]3(COP(O)(=S)O[C@@H]4[C@H]5OC[C@]4(CO)O[C@H]5n4cc(C)c(=O)[nH]c4=O)CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](N4CCC(N)=NC4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4ccc(N)nc4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(N)nc4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4ccc(=O)[nH]c4=O)O2)[C@@H]3O)c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL2373705
- Molecule type: Unknown
- Molecular weight: 4871.87
- Heavy atoms: 312
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 112
- TPSA: 1760.33
- LogP: -12.31
- Rotatable bonds: 80
- Ring count: 48
- Aromatic rings: 19
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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: Cc1cn([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@H]4[C@H]6OC[C@]4(COP(O)(=S)O[C@H]4[C@H]7OC[C@]4(COP(O)(=S)O[C@H]4[C@H]8OC[C@]4(COP(O)(=S)O[C@H]4[C@H]9OC[C@]4(COP(O)(=S)O[C@H]4[C@H]%10OC[C@]4(COP(O)(=S)O[C@H]4[C@H]%11OC[C@]4([C@H](C)O)O[C@H]%11n4ccc(=O)[nH]c4=O)O[C@H]%10n4ccc(N)nc4=O)O[C@H]9n4cnc9c(N)ncnc94)O[C@H]8n4cc(C)c(=O)[nH]c4=O)O[C@H]7n4cnc7nc(N)[nH]c(=O)c74)O[C@H]6n4cnc6nc(N)[nH]c(=O)c64)O[C@H]5N4CCC(N)=NC4=O)CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4ccc(N)nc4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5nc(N)[nH]c(=O)c54)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4ccc(N)nc4=O)O2)[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4ccc(=O)[nH]c4=O)O2)[C@@H]3O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2367490
- Molecule type: Unknown
- Molecular weight: 4843.82
- Heavy atoms: 310
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 112
- TPSA: 1760.33
- LogP: -12.85
- Rotatable bonds: 80
- Ring count: 48
- Aromatic rings: 19
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Bel7402 cells after 72 hrs 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(c1ccc2c(ccn2CO)c1)c1cc(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4437037
- Molecule type: Unknown
- Molecular weight: 314.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 RES056 harboring RT K103N/Y181C mutant gene infected human MT4 cells assessed as inhibition in viral syncytium formation by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF1 mouse assessed as protection against subcutaneous metrazol-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(COC(N)=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2086999
- Molecule type: Small molecule
- Molecular weight: 171.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 1.76
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.69

## 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: CC(C)C(C)COC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2086985
- Molecule type: Small molecule
- Molecular weight: 145.2
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0