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: Cytotoxicity against human HCT15 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CC1=C(C)[C@H](O)[C@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4529683
- Molecule type: Unknown
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human SK-MEL-147 cells assessed as late apoptotic cells at 20 uM after 24 hrs by Annexin V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-147
- Target name: SK-MEL-147
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC#Cc1cc(C(=O)OCC)nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL4640915
- Molecule type: Unknown
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## 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: CCOC(=O)c1cc([Se]c2ccccc2)c2cc(C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4633014
- Molecule type: Unknown
- Molecular weight: 370.31
- Heavy atoms: 23
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT 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: C[C@@H]1CC[C@H]2[C@@H](C)C(OCCNC(=O)c3ccc(COc4ccc(/C=C/S(=O)(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5409171
- Molecular weight: 802.87
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 139.88
- LogP: 7.53
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## 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 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(OCCOc3ccc(/C=C/S(=O)(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5412398
- Molecular weight: 669.72
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 110.78
- LogP: 6.6
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-proliferative activity against human HMEC-1 cells measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HMEC-1
- Target name: HMEC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c(OC)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5560979
- Molecular weight: 446.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.79
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.42; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)c(OC)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5562657
- Molecular weight: 445.93
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3828210
- Molecule type: Protein
- Molecular weight: 1942.61
- Heavy atoms: 137
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 25
- TPSA: 719.51
- LogP: -1.07
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## 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(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3826979
- Molecule type: Protein
- Molecular weight: 1942.61
- Heavy atoms: 137
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 25
- TPSA: 719.51
- LogP: -1.07
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1O)Nc1nc2ccc(N3CCOCC3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3357972
- Molecule type: Small molecule
- Molecular weight: 538.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.31
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4ccc(OCc5cccc(Cl)c5)cc4O)sc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3330151
- Molecule type: Small molecule
- Molecular weight: 564.11
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.08
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human HCT116 cells treated with 10 uM [6]-shogaol after 24 hrs by HPLC-ECD analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1094101
- Molecule type: Small molecule
- Molecular weight: 280.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.05
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCC/C=C/C(O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3526433
- Molecule type: Small molecule
- Molecular weight: 278.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.83
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bordetella bronchiseptica ATCC 4617 at 25 ug/ml by agar diffusion method
- Assay organism: Bordetella bronchiseptica
- Target name: Bordetella bronchiseptica
- Target type: ORGANISM
- Target organism: Bordetella bronchiseptica

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1669127
- Molecule type: Small molecule
- Molecular weight: 398.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.28
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.82

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(-c3ccc(Br)cc3)c(C#N)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1669133
- Molecule type: Small molecule
- Molecular weight: 397.27
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.24
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Animals affected
- Label type: binary
- Binary semantics: activity
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3nc(-c4cc(C)no4)nc-3c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL97814
- Molecule type: Small molecule
- Molecular weight: 280.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.83
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## 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 Animals affected; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1cccc2c1ncc1[nH]c(-c3ccon3)nc12
- Properties:
- ChEMBL ID: CHEMBL317218
- Molecule type: Small molecule
- Molecular weight: 270.68
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.6
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells after 18 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](OC(=O)CCc2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL575291
- Molecule type: Small molecule
- Molecular weight: 652.78
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.5
- LogP: 5.61
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human recombinant NOP receptor expressed in CHO cells co-expressing C-terminally modifed Gaqi5 protein assessed as inhibition of agonist response up to 10 uM by Fluo-4AM dye based calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)O.O=C1NCN(c2ccccc2)C12CCN([C@H]1CC3(CCNCC3)Oc3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL3585399
- Molecule type: Small molecule
- Molecular weight: 522.6
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.44
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1CCC2(CC1)CC(N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3585395
- Molecule type: Small molecule
- Molecular weight: 550.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.65
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse EAC cells implanted in albino mouse assessed as cell death in thigh muscle tumor cells at 10 mg/kg, po once daily for 8 consecutive days by hematoxylin and eosin staining based light microscopic method
- Assay organism: Mus musculus
- Assay cell type: Ehrlich
- Target name: Ehrlich
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## 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: Cc1oc2ncnc(Nc3cccc(Br)c3)c2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4285894
- Molecule type: Small molecule
- Molecular weight: 348.16
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.25
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay
- Assay organism: Homo sapiens
- Target name: Tyrosyl-DNA phosphodiesterase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21
- Properties:
- ChEMBL ID: CHEMBL591472
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 6.96
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CSc1ncnc2c1NCN2CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL591237
- Molecule type: Small molecule
- Molecular weight: 480.68
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.19
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assessed as reduction in virus-induced cytopathic effect incubated for 3 days by MTS assay
- Assay organism: rhinovirus B14
- Target name: rhinovirus B14
- Target type: ORGANISM
- Target organism: rhinovirus B14

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4441971
- Molecule type: Unknown
- Molecular weight: 572.71
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 3.05
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4438019
- Molecule type: Unknown
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 2.66
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.38