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: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL562668
- Preferred name: OTENABANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.43
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.96
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL111
- Preferred name: RIMONABANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus 78-13607A after 24 hrs by broth microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL719
- Preferred name: MUPIROCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 500.63
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.05
- LogP: 2.59
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.11

## 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: CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL126
- Preferred name: LINEZOLID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect towards transactivation responsive RNA-binding protein at pH 7.5, (10 mM Tris-HCl, 150 mM KCl)by using fluorimetric competition assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CC(=O)NCCCCCCO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](N)C[C@H]2N)O[C@H]1CN)CC(=O)NCCCCCCO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](N)C[C@H]2N)O[C@H]1CN
- Properties:
- ChEMBL ID: CHEMBL2368471
- Molecule type: Small molecule
- Molecular weight: 954.18
- Heavy atoms: 66
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 23
- TPSA: 446.36
- LogP: -7.88
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.04

## 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 IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: NCC1OC(OC2C(N)CC(N)C(O)C2OCCCCCCNC(=O)CCC(=O)NCCCCCCOC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(N)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL371873
- Molecule type: Small molecule
- Molecular weight: 925.14
- Heavy atoms: 64
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 22
- TPSA: 443.12
- LogP: -7.04
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3127326
- Preferred name: OMBITASVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 894.13
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 178.72
- LogP: 7.69
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.13

## 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: OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4533718
- Molecule type: Unknown
- Molecular weight: 389.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.82
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.57

## 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: Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell viability by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4475843
- Molecule type: Unknown
- Molecular weight: 479.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.19
- LogP: 2.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4554865
- Molecule type: Unknown
- Molecular weight: 463.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.96
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation in to poly [A] x oligo[dT]15 by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## 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 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc3ccnn23)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3236454
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.24
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin resistant Staphylococcus aureus ATCC 43300 persisters assessed as reduction in colony formation at 40 ug/ml incubated for 8 hrs by colony counting method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL374478
- Preferred name: RIFAMPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.15
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)[nH]3)nc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4796202
- Molecule type: Unknown
- Molecular weight: 410.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.38
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(Oc2nc(-c3ccnc4[nH]ccc34)nc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4764922
- Molecule type: Unknown
- Molecular weight: 445.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.36
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against zymogen coagulation factor (fXa)
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL34067
- Molecule type: Small molecule
- Molecular weight: 394.26
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 120.1
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL287473
- Molecule type: Small molecule
- Molecular weight: 404.27
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 120.1
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against pyrimethamine/chloroquine-resistant Plasmodium falciparum W2 infected in human type A-positive erythrocytes after 48 hrs by [3H]-hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c[nH]c2cc(N3CCN(c4ccccc4)CC3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4067965
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.64
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.5; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: COC(=O)c1c[nH]c2cc(CCN3CCN(Cc4ccccc4)CC3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4075746
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.64
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC8 after 30 mins using fluorogenic substrate by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(/C=C/C(=O)NO)cn2C
- Properties:
- ChEMBL ID: CHEMBL4448903
- Molecule type: Unknown
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## 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: C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)cc(/C=C/C(=O)NO)n2C
- Properties:
- ChEMBL ID: CHEMBL4460757
- Molecule type: Unknown
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aromatase activity in human placental microsomes
- Assay organism: Homo sapiens
- Assay tissue: Placenta
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2ccccc2)Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL97542
- Preferred name: 7-HYDROXYFLAVANONE
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL95919
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H69 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H69
- Target name: NCI-H69
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccoc1)OCO3
- Properties:
- ChEMBL ID: CHEMBL5202359
- Molecular weight: 458.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.02
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.55; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human A549 cells by SERS spectral analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4463756
- Molecule type: Unknown
- Molecular weight: 640
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 157.25
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.15

## 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: COc1cc(C2Oc3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3OC2c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)on2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4583969
- Molecule type: Unknown
- Molecular weight: 690.58
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.81
- LogP: 7.03
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human RIPK3 expressed in baculovirus infected Sf9 cells using MBP as substrate in presence of [gamma-33P]ATP by radiometric assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor-interacting serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4877608
- Molecule type: Unknown
- Molecular weight: 352.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.99
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## 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: CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4860872
- Molecule type: Unknown
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.23
- LogP: 2.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0