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 A-431 cells harboring wild-type EGFR measured after 72 hrs by celltiter-glo assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4756020
- Molecule type: Unknown
- Molecular weight: 541.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.78
- LogP: 4.54
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84.26; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4792967
- Molecule type: Unknown
- Molecular weight: 609.65
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.78
- LogP: 5.56
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mortierella ramanniana at 100 ug/disk
- Assay organism: Umbelopsis ramanniana
- Target name: Umbelopsis ramanniana
- Target type: ORGANISM
- Target organism: Umbelopsis ramanniana

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H](O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL479492
- Preferred name: 3-EPI-29-HYDROXYSTELLIFERIN A
- Molecule type: Small molecule
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 5.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.26

## 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: CC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL481848
- Preferred name: STELLIFERIN D
- Molecule type: Small molecule
- Molecular weight: 438.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal His6 tagged SIRT1 (183-505-(GGGS)2-641-665 residues) expressed in Escherichia coli BL21 cells
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC(C)C)c(=O)n4CC)nc21
- Properties:
- ChEMBL ID: CHEMBL5199223
- Molecular weight: 534.67
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.36
- LogP: 2.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1770; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL5192844
- Molecular weight: 478.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.36
- LogP: 0.96
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human BT-549 cells xenografted SCID mouse assessed as survival time prolongation at 5 ug, ip
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4303669
- Preferred name: ZOLEDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 184.61
- LogP: -1.94
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## 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=P(O)(O)C(Cn1ccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL446734
- Molecule type: Small molecule
- Molecular weight: 256.09
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.88
- LogP: -0.44
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human metabotropic glutamate receptor 5 expressed in HEK293 cells assessed as induction of Ca2+ internalization after 1 hr by fluo-4-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL4074664
- Molecule type: Small molecule
- Molecular weight: 439.35
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 6.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## 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: FC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
- Properties:
- ChEMBL ID: CHEMBL4067290
- Molecule type: Small molecule
- Molecular weight: 451.88
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.65
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HL-60 cells assessed as cell growth inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL48449
- Preferred name: CANTHARIDIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 196.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=C1OC(=O)C2C3CCC(O3)C12
- Properties:
- ChEMBL ID: CHEMBL8327
- Preferred name: DEMETHYL-CANTHARIDIN
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: -0.14
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL85
- Preferred name: RISPERIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1330; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cccn12
- Properties:
- ChEMBL ID: CHEMBL4644352
- Molecule type: Unknown
- Molecular weight: 425.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.78
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-stimulated nitric oxide production by Griess reagent based spectrophotometric analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]([C@@H]1C=C(C)C(=O)O1)[C@@H](C)C1[C@@H]2[C@@]3(O)O[C@@]4(CC[C@]12C)C(O)[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC[C@H]4C3=O
- Properties:
- ChEMBL ID: CHEMBL4204898
- Molecule type: Small molecule
- Molecular weight: 588.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 154.89
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11900; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)O[C@@]23C(=O)C=C(C)C3[C@H]2OC(=O)[C@H](C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4207354
- Molecule type: Small molecule
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.2
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL1508
- Preferred name: ESCITALOPRAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.26
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N=[N+]=[N-])c(I)c1
- Properties:
- ChEMBL ID: CHEMBL3586681
- Molecule type: Small molecule
- Molecular weight: 581.43
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 85.02
- LogP: 6.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of production of ketones in rat liver hepatocytes from 18 hr fasted rats
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL35507
- Molecule type: Small molecule
- Molecular weight: 398.63
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.23
- LogP: 3.8
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCOP(=O)([O-])O[C@H](CC(=O)O)C[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL114113
- Molecule type: Small molecule
- Molecular weight: 437.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.89
- LogP: 4.74
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC measured after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)\C=C/C=C/C=C\C(C)=C\[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
- Properties:
- ChEMBL ID: CHEMBL4522174
- Molecule type: Unknown
- Molecular weight: 866.1
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 179.4
- LogP: 6.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.98; units nM; pChEMBL 8.53

## Query Molecule B
- Canonical SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
- Properties:
- ChEMBL ID: CHEMBL411879
- Preferred name: LATRUNCULIN B
- Molecule type: Small molecule
- Molecular weight: 395.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity against human red blood cells assessed as hemoglobin release at 64 uM measured after 1 hr by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4789591
- Molecule type: Unknown
- Molecular weight: 2014.35
- Heavy atoms: 143
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 26
- TPSA: 971.23
- LogP: -12.52
- Rotatable bonds: 67
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4798383
- Molecule type: Unknown
- Molecular weight: 2350.92
- Heavy atoms: 167
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 27
- TPSA: 1074.8
- LogP: -8.37
- Rotatable bonds: 80
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-induced superoxide anion generation pretreated for 5 mins by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C=O)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1689802
- Preferred name: MURRAYANINE
- Molecule type: Small molecule
- Molecular weight: 225.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## 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 IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: C/C(=C\COc1c2occc2cc2ccc(=O)oc12)C[C@H]1C[C@H](C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3286786
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.88
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
- Assay organism: Escherichia coli
- Target name: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase)
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL225072
- Preferred name: PEMETREXED
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Cc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1818549
- Molecule type: Small molecule
- Molecular weight: 506.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.69
- LogP: 3.33
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.07