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: Inhibitory binding constant against glycogen phosphorylase B
- Assay organism: Oryctolagus cuniculus
- Target name: Glycogen phosphorylase, brain form
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@]1(C(N)=O)OC(CO)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL319614
- Molecule type: Small molecule
- Molecular weight: 280.23
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 171.57
- LogP: -4
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.3

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3351140
- Molecule type: Small molecule
- Molecular weight: 283.28
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 119.25
- LogP: -1.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as compound-Fe3+ complex formation incubated for 1 hr by UV-vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(O)cc(C(=O)O)c1C(=O)c1c(O)cc(CO)cc1O
- Properties:
- ChEMBL ID: CHEMBL5276533
- Molecular weight: 334.28
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 144.52
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## 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: Cc1cc(O)c(C(=O)c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c(C(=O)c2cc(O)c(O)cc2O)c1
- Properties:
- ChEMBL ID: CHEMBL5274654
- Molecular weight: 556.48
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 209.89
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5427771
- Molecular weight: 503.65
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.93
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22.1; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5408801
- Molecular weight: 446.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.04
- LogP: 1.06
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5992697
- Molecular weight: 775.9
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 195.21
- LogP: 4.72
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3; comment 1290548

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5842146
- Molecular weight: 810.92
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 221.23
- LogP: 4.14
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against AZT-resistant HIV1 ADP/141 harboring reverse transcriptase D67N/K70R/T215F/K219Q mutant infected in human MT4 cells
- 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: CC[C@H](C)[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3747070
- Molecule type: Small molecule
- Molecular weight: 626.47
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.8
- LogP: 1.42
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14710; units nM; pChEMBL 4.83

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant his6-tagged DPP9 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3127988
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.01
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2cccs2)n1
- Properties:
- ChEMBL ID: CHEMBL3127991
- Molecule type: Small molecule
- Molecular weight: 350.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.01
- LogP: 2.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
- Assay organism: Homo sapiens
- Target name: Integrin alpha-5/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL394555
- Molecule type: Small molecule
- Molecular weight: 667.79
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 176.26
- LogP: 3.07
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 231; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@H]2CN[C@H](CNc3ccccn3)C2)C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL390449
- Molecule type: Small molecule
- Molecular weight: 519.62
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 158.75
- LogP: 0.71
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in mitochondria of human PC3 cells at 1 uM after 10 to 40 mins by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343189
- Molecule type: Small molecule
- Molecular weight: 885.73
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 193.54
- LogP: 4.74
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343191
- Molecule type: Small molecule
- Molecular weight: 1033.88
- Heavy atoms: 74
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 230.46
- LogP: 4.02
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL498271
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1
- Properties:
- ChEMBL ID: CHEMBL4551060
- Molecule type: Unknown
- Molecular weight: 262.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TNF-alpha release is determined to know human (JN.24 cloned) V gamma-2 V delta-2 T cell stimulation
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CCOP(=O)(O)OP(=O)(O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL2021364
- Molecule type: Small molecule
- Molecular weight: 262.09
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.82
- LogP: 0.39
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.6; units nM; pChEMBL 8.59
- type EC50; relation =; value 1.2; units nM; pChEMBL 8.92
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: C[C@](O)(CBr)CCOP(=O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL361403
- Molecule type: Small molecule
- Molecular weight: 343
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.52
- LogP: 0.75
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TBD: TBD
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1N1CCC(N(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5857101
- Molecular weight: 552.08
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 102.93
- LogP: 4.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11; comment 511948

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5903567
- Molecular weight: 524.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 125.71
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against opioid receptor using 1 nM [3H]- Naltrexone in the presence of 100 mM NaCl.
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC2(CCC3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)C2O6)OC1=O
- Properties:
- ChEMBL ID: CHEMBL2310924
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 1.42
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C=C1CC2(CCC3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)C2O6)OC1=O
- Properties:
- ChEMBL ID: CHEMBL610531
- Molecule type: Small molecule
- Molecular weight: 409.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 2.2
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human WI38 cells at 1 uM after 72 hrs in presence of topotecan by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc(Cl)cc5)ccc34)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL4648584
- Molecule type: Unknown
- Molecular weight: 474.9
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.88
- LogP: 6.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3c(Cl)cccc3Cl)cc2o1
- Properties:
- ChEMBL ID: CHEMBL4642359
- Molecule type: Unknown
- Molecular weight: 465.29
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.65
- LogP: 6.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of Fusarium oxysporum at 0.3 to 30 uM after 48 hr by 96-well microtiter based microdilution method
- Assay organism: Fusarium oxysporum
- Target name: Fusarium oxysporum
- Target type: ORGANISM
- Target organism: Fusarium oxysporum

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(C#Cc1ccc(-c2cccs2)s1)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2252906
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 52.6
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)OCCC#Cc1ccc(-c2cccs2)s1
- Properties:
- ChEMBL ID: CHEMBL2252905
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.3
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of caspase 8 processing in apoptotic HUVEC at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL217777
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## 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: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
- Properties:
- ChEMBL ID: CHEMBL215480
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 2.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1