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: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
- Assay organism: Homo sapiens
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3971115
- Molecule type: Small molecule
- Molecular weight: 399.28
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.2; units nM; pChEMBL 7.45

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3cccc(Cl)c3)C2=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2316141
- Molecule type: Small molecule
- Molecular weight: 368.86
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human SW620 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(NN1CCOCC1)c1ccc2nc(/C=C\c3ccccc3Cl)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL393175
- Molecule type: Small molecule
- Molecular weight: 418.33
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.03
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc2nc3ccc4ccccc4n3c2c1
- Properties:
- ChEMBL ID: CHEMBL240184
- Molecule type: Small molecule
- Molecular weight: 296.76
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 67.17
- LogP: 3.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant dihydrofolate reductase
- Assay organism: Homo sapiens
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL550769
- Molecule type: Small molecule
- Molecular weight: 303.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.77
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL560912
- Molecule type: Small molecule
- Molecular weight: 372.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.77
- LogP: 4.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1958413
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.46
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1958411
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.67
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
- Properties:
- ChEMBL ID: CHEMBL608115
- Molecule type: Small molecule
- Molecular weight: 332.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.67
- LogP: 2.11
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.19

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL1651358
- Molecule type: Small molecule
- Molecular weight: 438.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.94
- LogP: 3.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of carnitine palmitoyltransferase in rat muscle using [14C]carnitine by radiometric assay
- Assay organism: Rattus norvegicus
- Assay tissue: Muscle tissue
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC1(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)cnnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL2216797
- Molecule type: Small molecule
- Molecular weight: 1033.97
- Heavy atoms: 67
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 376.16
- LogP: 3.52
- Rotatable bonds: 33
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)cnnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1
- Properties:
- ChEMBL ID: CHEMBL2216792
- Molecule type: Small molecule
- Molecular weight: 1048.29
- Heavy atoms: 67
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 20
- TPSA: 385.39
- LogP: 2.12
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
- Target name: Sodium/glucose cotransporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccoc2ccn1Cc1cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3660001
- Molecule type: Small molecule
- Molecular weight: 421.83
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.29
- LogP: 0.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71535; units nM; pChEMBL 4.14; comment 223016

## Query Molecule B
- Canonical SMILES: O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
- Properties:
- ChEMBL ID: CHEMBL3288739
- Molecule type: Small molecule
- Molecular weight: 500.73
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.45
- LogP: 0.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Arequipa trypomastigotes infected in BALB/c mouse assessed as reduction in parasitemia level in heart measured during acute phase (days 0 to 40 post infection) at 100 mg/kg, po dosed on alternating days (7 to 15 days post infection) by PCR analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)c1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4753489
- Molecule type: Unknown
- Molecular weight: 463.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.69
- LogP: 5.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## 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: O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4764725
- Molecule type: Unknown
- Molecular weight: 386.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonistic antibacterial activity against Escherichia coli expressing AIM-1 in presence of penicillin G by checkerboard sensitivity assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5422568
- Molecular weight: 437.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.08
- LogP: 7.49
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.25

## 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: N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5416429
- Molecular weight: 443.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.08
- LogP: 7.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability at 10 uM incubated for 72 hrs in presence of ferroptosis inhibitor, ferrostatin-1 by resazurin-based analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL377324
- Preferred name: GINKGETIN
- Molecule type: Small molecule
- Molecular weight: 566.52
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## 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: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL378188
- Preferred name: BILOBETIN
- Molecule type: Small molecule
- Molecular weight: 552.49
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 170.8
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.19

## 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: Inhibition of GST-tagged human HER2 catalytic domain expressed in insect cells
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2110732
- Preferred name: DACOMITINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 469.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45.7; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2138625
- Preferred name: AV-412 FREE BASE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.01
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.39
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, po after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C1CC(=O)N(CCN2CCN(c3cccc(Cl)c3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL489417
- Molecule type: Small molecule
- Molecular weight: 411.93
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.71

## 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: Cc1ccccc1C1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL490239
- Molecule type: Small molecule
- Molecular weight: 425.96
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## 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 HeLa cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2OC)c1Br
- Properties:
- ChEMBL ID: CHEMBL4088087
- Molecule type: Small molecule
- Molecular weight: 463.12
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.78
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.9; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1[nH]c(Cl)c(-c2ccc(OC)c(OC)c2OC)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4066799
- Molecule type: Small molecule
- Molecular weight: 374.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.78
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Caov-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4589173
- Molecule type: Unknown
- Molecular weight: 365.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccccc1-n1cc(COCc2ccccc2S)nn1
- Properties:
- ChEMBL ID: CHEMBL4472000
- Molecule type: Unknown
- Molecular weight: 365.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ATP-bioluminescence assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
- Properties:
- ChEMBL ID: CHEMBL439151
- Preferred name: BASTADIN 5
- Molecule type: Small molecule
- Molecular weight: 1019.13
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 182.3
- LogP: 8.27
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.08

## 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: O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL1076810
- Molecule type: Small molecule
- Molecular weight: 940.23
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 182.3
- LogP: 7.51
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0