jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPL8 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Large ribosomal subunit protein uL2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 ED50; relation =; value 50.25; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3ccc(OCCCCCC(=O)NO)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3912598
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.37
- LogP: 3.8
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3914322
- Molecule type: Small molecule
- Molecular weight: 491.57
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.16
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ferroptosis in human HT-1080 cells assessed as accumulation of lipid peroxidation at 10 uM after 6 hrs by BODIPYTM 581/591C11 probe based flow cytometry assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)C=C(NCCOCCC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5558639
- Molecular weight: 729.26
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 143.14
- LogP: 5.33
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## 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(CCCNC1=CC(=O)c2cc3ccccc3cc2C1=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5555215
- Molecular weight: 719.26
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 124.68
- LogP: 6.84
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- FPP incorporation into recombinant Ha-Ras by farnesyl transferase at 10 pM
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL1790748
- Molecule type: Small molecule
- Molecular weight: 484.73
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 107.69
- LogP: 2.07
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.22

## 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 IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL112189
- Molecule type: Small molecule
- Molecular weight: 534.79
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 107.69
- LogP: 3.23
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 9.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of prolyl endopeptidase
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL477753
- Molecule type: Small molecule
- Molecular weight: 550.56
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 187.76
- LogP: -0.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## 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: COc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL501898
- Molecule type: Small molecule
- Molecular weight: 696.7
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 246.68
- LogP: -1.55
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse assessed as unable to grasp rotarod at 300 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1916394
- Molecule type: Small molecule
- Molecular weight: 383.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## 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=C(CN1C(=O)c2ccccc2C1=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1562467
- Molecule type: Small molecule
- Molecular weight: 274.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 0.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]paroxetine from 5HTT
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL487873
- Molecule type: Small molecule
- Molecular weight: 423
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 6.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## 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 Ki; relation =; value 89.7; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL469887
- Molecule type: Small molecule
- Molecular weight: 445.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.5
- LogP: 6.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei 427 (BS221) assessed as increased propidium iodide uptake at 10 to 50 times EC50 after by real-time cell lysis assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: OCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3ccc[n+](CCCCCCCCCCCCCc4cccnc4)c3)c2)c1.[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL2029386
- Molecule type: Small molecule
- Molecular weight: 1439.5
- Heavy atoms: 80
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 44.76
- LogP: 10.38
- Rotatable bonds: 55
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.72
- 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: [I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
- Properties:
- ChEMBL ID: CHEMBL2029384
- Preferred name: VISCOSAMINE
- Molecule type: Small molecule
- Molecular weight: 1162.05
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 11.64
- LogP: 5.48
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
- Assay organism: Homo sapiens
- Target name: Galanin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL507353
- Molecule type: Small molecule
- Molecular weight: 2113.67
- Heavy atoms: 150
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 27
- TPSA: 735.86
- LogP: -0.12
- Rotatable bonds: 78
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 51.5; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL503900
- Molecule type: Small molecule
- Molecular weight: 2001.45
- Heavy atoms: 142
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 27
- TPSA: 735.86
- LogP: -3.24
- Rotatable bonds: 70
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [32P] incorporation into histones by rat brain partially purified Protein kinase C in the presence of PMA, [Ca2+] and phosphatidylserine.
- Assay organism: Rattus norvegicus
- Target name: Protein kinase C, PKC; classical
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
- Properties:
- ChEMBL ID: CHEMBL101142
- Molecule type: Small molecule
- Molecular weight: 508.84
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.45
- LogP: 6.2
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@H](C)N
- Properties:
- ChEMBL ID: CHEMBL98337
- Molecule type: Small molecule
- Molecular weight: 381.61
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.14
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL494795
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
- Properties:
- ChEMBL ID: CHEMBL495154
- Molecule type: Small molecule
- Molecular weight: 392.64
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 4.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of OATP1B3 haplotype 1 (unknown origin) expressed in CHO cells assessed as reduction of [3H]estrone-3-sulfate at 50 uM after 20 seconds
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1935383
- Molecule type: Small molecule
- Molecular weight: 454.34
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 198.12
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.14

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NCCCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1935384
- Molecule type: Small molecule
- Molecular weight: 359.33
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-N87 at 100 uM assessed as [methyl-3H]thymidine incorporation after 16 hrs by XTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: NCI-N87
- Target name: NCI-N87
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Sc1ncnc2nc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1425
- Preferred name: MERCAPTOPURINE ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 152.18
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: C=CCSSc1ncnc2nc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL444696
- Molecule type: Small molecule
- Molecular weight: 224.31
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.46
- LogP: 2.28
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)c1cccc(COc2ccc3cc(OCc4cccc(C(=N)N)c4)ccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3277929
- Molecule type: Small molecule
- Molecular weight: 460.97
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1cccc(OCc2ccc(COc3cccc(C(=N)N)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3277919
- Molecule type: Small molecule
- Molecular weight: 410.91
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 3.83
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL9352
- Preferred name: NARINGENIN
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2400; units nM; pChEMBL 5.62
- type Ki; relation =; value 20800; units nM; pChEMBL 4.68; comment inhibitor [Ki=20.8uM]

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2074584
- Molecule type: Small molecule
- Molecular weight: 513.7
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.85