jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells at 0.1 to 10 ug/ml by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1077570
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.93
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.75

## 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[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL1080960
- Preferred name: STROBILACTONE B
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.38
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kainate induced [45Ca]2+ uptake in rat cerebellar granule cells expressing AMPA receptor
- Assay organism: Rattus norvegicus
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)NN=C(c2ccc(N)cc2)c2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL372096
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 1.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CC1C(=O)NN=C(c2ccc(N)cc2)c2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL413569
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 1.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2(CCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4633293
- Molecule type: Unknown
- Molecular weight: 396.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.24
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 165; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2203635
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.72
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Adenosine kinase (AK)
- Target name: Adenosine kinase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL66568
- Molecule type: Small molecule
- Molecular weight: 397.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.93
- LogP: 5.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62.5; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(-c2cnc3c(N)ncnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL66338
- Molecule type: Small molecule
- Molecular weight: 266.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.82
- LogP: 1.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
- Properties:
- ChEMBL ID: CHEMBL5413300
- Molecular weight: 466.59
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 136.03
- LogP: 2.29
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1603; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
- Properties:
- ChEMBL ID: CHEMBL5419694
- Molecular weight: 454.58
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 136.03
- LogP: 2.29
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
- Assay organism: Plasmodium falciparum
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum K1

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL22137
- Molecule type: Small molecule
- Molecular weight: 440.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 204.7; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL118870
- Molecule type: Small molecule
- Molecular weight: 286.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged SIRT2 overexpressed in Escherichia coli DH5alpha assessed as deacetylation activity using [3H]-MPSDKTIGG as substrate measured after overnight incubation by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1237210
- Molecule type: Small molecule
- Molecular weight: 536.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 8.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3956664
- Molecule type: Small molecule
- Molecular weight: 594.83
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 8.53
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human muscle-type alpha1beta1gammadelta nAChR in TE671/RD cells assessed as 86Rb+ efflux at 5 nM to 100 uM
- Assay organism: Homo sapiens
- Assay cell type: TE671/RD
- Target name: Acetylcholine receptor; alpha1/beta1/delta/gamma
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL1812739
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.8

## 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: COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL1812745
- Molecule type: Small molecule
- Molecular weight: 307.82
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## 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: Anticonvulsant activity in CF1 mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCOc1c(C(=O)N/N=C\c2ccccc2)sc(C(=O)N/N=C/c2ccccc2)c1OCCC
- Properties:
- ChEMBL ID: CHEMBL574308
- Molecule type: Small molecule
- Molecular weight: 492.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 4.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## 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: CCCOc1c(C(=O)N/N=C(\C)c2cc3ccccc3oc2=O)sc(C(=O)N/N=C(\C)c2cc3ccccc3oc2=O)c1OCCC
- Properties:
- ChEMBL ID: CHEMBL577243
- Molecule type: Small molecule
- Molecular weight: 656.72
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 161.8
- LogP: 5.85
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ACAT2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sterol O-acyltransferase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(F)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL2398805
- Molecule type: Small molecule
- Molecular weight: 681.76
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.32
- LogP: 7.12
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(F)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2398816
- Molecule type: Small molecule
- Molecular weight: 667.73
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.32
- LogP: 6.81
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate pretreated for 2 hrs followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL4101493
- Molecule type: Small molecule
- Molecular weight: 559.47
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cc(Cl)c3[nH]ccc3c2)ccn2c(CC(F)(F)F)cnc12
- Properties:
- ChEMBL ID: CHEMBL2152116
- Molecule type: Small molecule
- Molecular weight: 374.75
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 56.88
- LogP: 5.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(N3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
- Properties:
- ChEMBL ID: CHEMBL2152109
- Molecule type: Small molecule
- Molecular weight: 420.82
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.56
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H1792 cells harboring KRAS G12C mutant assessed as reduction in cell viability at 2.5 uM incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1792
- Target name: NCI-H1792
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL4476113
- Molecule type: Unknown
- Molecular weight: 432.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.12
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.53

## 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=Cc1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3265255
- Molecule type: Small molecule
- Molecular weight: 172.18
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of aminopeptidase-M (unknown origin)
- Assay organism: Homo sapiens
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4217873
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 208.15
- LogP: -0.95
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4205440
- Molecule type: Small molecule
- Molecular weight: 502.61
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 153.27
- LogP: 0.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human U937 cells assessed as block in S phase at 50 uM after 30 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OCCCOc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3221071
- Molecule type: Small molecule
- Molecular weight: 478.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.05
- LogP: 3.68
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## 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: COC(=O)c1cc(Oc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3221077
- Molecule type: Small molecule
- Molecular weight: 420.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.82
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1