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 GATAD2A incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Transcriptional repressor p66-alpha
- 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 = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 3458.55; units nM; pChEMBL 5.46

## 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: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as inhibition of mycobacterial growth up to 50 ug/ml incubated for 2 weeks by MABA method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4076555
- Molecule type: Small molecule
- Molecular weight: 594.88
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 10.41
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4063467
- Molecule type: Small molecule
- Molecular weight: 628.63
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 157.34
- LogP: 7.02
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug transport
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at MRP1 (unknown origin) expressed in baculovirus-infected HEK293 cells assessed as drug transport at 400 uM after 10 mins by reversed phase-HPLC analysis in presence of GSH
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1528022
- Molecule type: Small molecule
- Molecular weight: 338.27
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.66
- LogP: -0.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug transport; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL51628
- Preferred name: UMBELLIFERONE
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/[C@H](O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1097578
- Preferred name: CYTOGLOBOSIN B
- Molecule type: Small molecule
- Molecular weight: 530.67
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 122.65
- LogP: 3.38
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.3

## 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: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1098275
- Preferred name: CYTOGLOBOSIN D
- Molecule type: Small molecule
- Molecular weight: 514.67
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 102.42
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PBMC cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL576982
- Preferred name: QUIZARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.16
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1260.1; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
- Properties:
- ChEMBL ID: CHEMBL5401158
- Molecular weight: 456.51
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 120.09
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCOc1ccc(OCC(O)CNCCNC(=O)Nc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2348217
- Molecule type: Small molecule
- Molecular weight: 433.51
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 121.31
- LogP: 1.96
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 26.92; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2348211
- Molecule type: Small molecule
- Molecular weight: 457.57
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 101.08
- LogP: 3.18
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antisepsis activity in Pseudomonas aeruginosa LPS-induced C57BL/6 mouse lethal endotoxin shock model assessed as mouse survival at 12.5 ug, ip administered immediately after LPS challenge
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1688841
- Molecule type: Protein
- Molecular weight: 2637.15
- Heavy atoms: 191
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 29
- TPSA: 1006.4
- LogP: -2.32
- Rotatable bonds: 85
- Ring count: 11
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1688836
- Molecule type: Protein
- Molecular weight: 2815.43
- Heavy atoms: 201
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 33
- TPSA: 1028.72
- LogP: -2.63
- Rotatable bonds: 91
- Ring count: 11
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CFUGM
- Assay organism: Homo sapiens
- Assay cell type: CFU-GM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL443124
- Molecule type: Small molecule
- Molecular weight: 550.69
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 83.07
- LogP: 5.42
- Rotatable bonds: 2
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL498923
- Molecule type: Small molecule
- Molecular weight: 550.69
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 83.07
- LogP: 5.42
- Rotatable bonds: 2
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against Total peroxyl radical-trapping antioxidant parameter(TRAP)
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL153
- Preferred name: TROLOX
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## 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: Cc1c(C)c2c(c(C)c1O)CCC(C)(/C=[N+](\[O-])C1CC1)O2
- Properties:
- ChEMBL ID: CHEMBL192437
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.53
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2F)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL452954
- Molecule type: Small molecule
- Molecular weight: 240.23
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## 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(C2C=Cc3ccccc3O2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3343029
- Molecule type: Small molecule
- Molecular weight: 254.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H460 cells at 10 uM by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C2CC2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3621587
- Molecule type: Small molecule
- Molecular weight: 450.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 7.55
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## 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: CCCCCCn1c(-c2ccc(OC)c(OC3CCCC3)c2)nc(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3621584
- Molecule type: Small molecule
- Molecular weight: 494.68
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 8.79
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IKKepsilon
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12
- Properties:
- ChEMBL ID: CHEMBL250336
- Molecule type: Small molecule
- Molecular weight: 391.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.46
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## 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: CNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12
- Properties:
- ChEMBL ID: CHEMBL400077
- Molecule type: Small molecule
- Molecular weight: 323.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.24
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 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: CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3612763
- Molecule type: Small molecule
- Molecular weight: 468.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.25
- LogP: 2.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8120; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3612762
- Molecule type: Small molecule
- Molecular weight: 488.92
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.25
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans up to 200 uM after 24 to 48 hrs by broth microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(F)ccc1O)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)N/N=C/c5cc(F)ccc5O)ccc24)N(C3)C1
- Properties:
- ChEMBL ID: CHEMBL3402811
- Molecule type: Small molecule
- Molecular weight: 682.69
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 129.86
- LogP: 6.51
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.12

## 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=C(NN=C(c1ccccn1)c1ccccn1)c1ccc2c3c(ccc2c1)N1Cc2c(ccc4cc(C(=O)NN=C(c5ccccn5)c5ccccn5)ccc24)N(C3)C1
- Properties:
- ChEMBL ID: CHEMBL3402817
- Molecule type: Small molecule
- Molecular weight: 770.86
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 140.96
- LogP: 7.24
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0