jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: AV12
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@](N)(C(=O)O)[C@H]2[C@@H]1[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2381641
- Molecule type: Small molecule
- Molecular weight: 197.19
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2381646
- Molecule type: Small molecule
- Molecular weight: 200.19
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 126.64
- LogP: -1.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mucor hiemalis DSM 2656 after 16 to 48 hrs by serial dilution method
- Assay organism: Mucor hiemalis
- Target name: Mucor hiemalis
- Target type: ORGANISM
- Target organism: Mucor hiemalis

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CO[C@@H]2c3c(O)cc4scnc4c3C[C@H]3[C@H](C(=O)O)CC[C@H]4[C@@H]1CC[C@@]243
- Properties:
- ChEMBL ID: CHEMBL4160089
- Molecule type: Small molecule
- Molecular weight: 399.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.65
- LogP: 4.39
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.74

## 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[C@@H]1CO[C@@H]2C3=C(CC4[C@H](C(=O)O)CCC5[C@@H]1CC[C@]452)C(=O)C(SC[C@H](O)C(=O)O)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4163455
- Molecule type: Small molecule
- Molecular weight: 476.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 138.2
- LogP: 2.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain striatal area by sc administration; Inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Dopamine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2cccc(OC)c2C1
- Properties:
- ChEMBL ID: CHEMBL11760
- Molecule type: Small molecule
- Molecular weight: 261.41
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.77

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2c(O)cccc2C1
- Properties:
- ChEMBL ID: CHEMBL273273
- Preferred name: 5-OH-DPAT
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 29213 at 64 ug/mL by broth microdilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2304273
- Preferred name: BACILLISTATIN 1
- Molecule type: Unknown
- Molecular weight: 1153.42
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 332.4
- LogP: 3.51
- Rotatable bonds: 12
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- 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: CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2448555
- Molecule type: Unknown
- Molecular weight: 1153.42
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 332.4
- LogP: 3.51
- Rotatable bonds: 12
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL3959972
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 48.99
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## 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 Kd; relation =; value 3650; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CN1Cc2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL1230189
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 1.66
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa nuclear extract using Ac-Lys(Ac)-pNA as substrate measured after 30 mins by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCC(=O)NO)ccc32)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4247905
- Molecule type: Small molecule
- Molecular weight: 497.59
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.2
- LogP: 4.6
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 174.4; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCC(=O)NO)ccc32)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4237454
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.2
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human KCNQ2/Q3 expressed in CHO cells held at -80 mV for 800 ms followed by depolarized to -40 mV for 800 ms followed by 800 ms pulse-back to 800 mV assessed as increase in both activation and deactivation tail current at 10 uM by whole cell patch-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3cccc4ccccc34)c(C(F)(F)F)nn12
- Properties:
- ChEMBL ID: CHEMBL1689655
- Molecule type: Small molecule
- Molecular weight: 493.25
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.05
- LogP: 6.37
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.23

## 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=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12
- Properties:
- ChEMBL ID: CHEMBL1689654
- Molecule type: Small molecule
- Molecular weight: 443.19
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.05
- LogP: 5.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI-H2405
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL472940
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 40.46
- LogP: 6.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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 12049.8; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Dendritic cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)c1c(CCN(C)C)c2ccc(Br)cc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4785261
- Molecule type: Unknown
- Molecular weight: 365.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.17
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## 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: C=CC(C)(C)c1c(CCNC)c2ccc(Br)cc2n1C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4796008
- Molecule type: Unknown
- Molecular weight: 449.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.26
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC1 cells under hypoxic condition after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1910184
- Molecule type: Small molecule
- Molecular weight: 337.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.69
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2ccc(-c3ccc(Cl)cc3Cl)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1910176
- Molecule type: Small molecule
- Molecular weight: 322.15
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ligand-stimulated autophosphorylation of EGFR/HER2 chimeric receptor expressed in NIH3T3 cells
- Assay cell type: NIH3T3
- Target name: Epidermal growth factor receptor and ErbB2 (HER1 and HER2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL3142195
- Molecule type: Small molecule
- Molecular weight: 612.64
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 193.05
- LogP: 3.46
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1ccc(OC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL63559
- Molecule type: Small molecule
- Molecular weight: 385.37
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.97
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
- Properties:
- ChEMBL ID: CHEMBL226636
- Molecule type: Small molecule
- Molecular weight: 467.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 55.76
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 117; units nM; pChEMBL 6.93
- type Ki; relation =; value 54; units nM; pChEMBL 7.27
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
- Properties:
- ChEMBL ID: CHEMBL390718
- Molecule type: Small molecule
- Molecular weight: 462.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 58.56
- LogP: 3.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against uninfected PHA-stimulated CEM cells was determined.
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30900; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: OC[C@@H]1OC[C@@H](n2cnc3ncnc(Cl)c32)O1
- Properties:
- ChEMBL ID: CHEMBL122457
- Molecule type: Small molecule
- Molecular weight: 256.65
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.29
- LogP: 0.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H358 cells harboring KRAS G12C/Y96D mutant assessed as inhibition of cell proliferation incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
- Properties:
- ChEMBL ID: CHEMBL4594350
- Preferred name: ADAGRASIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 604.13
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.83
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
- Properties:
- ChEMBL ID: CHEMBL5396975
- Molecular weight: 607.73
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.52
- LogP: 5.17
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal kinetic plot analysis
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: C[n+]1c2ccccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21.F[B-](F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4067342
- Molecule type: Small molecule
- Molecular weight: 485.37
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 24.11
- LogP: 8.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1460; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(n2nnc3ccccc32)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4088659
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 4.15
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.31