jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL306711
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.39
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26.5; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Fc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL77850
- Molecule type: Small molecule
- Molecular weight: 310.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pro-HGF/SF-induced scattering of matriptase expressing DLD1 cells
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL210771
- Molecule type: Small molecule
- Molecular weight: 549.7
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 178.25
- LogP: 2.13
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## 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: N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL211209
- Molecule type: Small molecule
- Molecular weight: 539.71
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 169.46
- LogP: 1.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-viral activity against ZIKV Argentine strain INEVH116141 infected in african green monkey Vero cells at 0.1 MOI assessed as reduction in virus yield measured after 48 hrs by virus reduction assay
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(Nc2nc(Nc3ccc(-c4ccccc4)cc3)c3sccc3n2)CC(C)(C)N1
- Properties:
- ChEMBL ID: CHEMBL5532057
- Molecular weight: 457.65
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 61.87
- LogP: 6.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4150; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CC1(C)CC(Nc2nccc(Nc3ccc(Cl)cc3)n2)CC(C)(C)N1
- Properties:
- ChEMBL ID: CHEMBL4537135
- Molecule type: Unknown
- Molecular weight: 359.91
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 61.87
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-231 cells after 48 hrs by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1c(C(C)C)cccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1812763
- Molecule type: Small molecule
- Molecular weight: 488.76
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 10.32
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1ccccc1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1812766
- Molecule type: Small molecule
- Molecular weight: 486.74
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 10.12
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL-60(TB) cells assessed as growth inhibition at 10 uM after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60(TB)
- Target name: HL-60(TB)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2cc(-c3nc(OC)nc(OC)n3)c3cc(C#N)ccn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3613470
- Molecule type: Small molecule
- Molecular weight: 415.41
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 111.63
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## 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: COc1nc(OC)nc(-c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)n3c(-c4ccccc4)cccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3613468
- Molecule type: Small molecule
- Molecular weight: 526.55
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 106.3
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ALK1/2 in HEK293T cells assessed as inhibition of BMP3-induced SMAD2/3 phosphorylation at 0.05 to 1 uM pretreated for 30 mins followed by BMP3 addition for 60 mins by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: ALK1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL5083143
- Molecule type: Unknown
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.19
- LogP: 5.12
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## 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: COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4548795
- Molecule type: Unknown
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.69
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CA-I assessed as inhibition constant preincubated for 15 mins by bromothymol blue staining based assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
- Properties:
- ChEMBL ID: CHEMBL4177136
- Molecule type: Small molecule
- Molecular weight: 286.07
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.59
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 235; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4159776
- Molecule type: Small molecule
- Molecular weight: 329.15
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.66
- LogP: 1.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
- Assay organism: Homo sapiens
- Target name: CDK7/Cyclin H/MNAT1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5613656
- Molecular weight: 989.26
- Heavy atoms: 71
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 214.22
- LogP: 7.08
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.6; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5612598
- Molecular weight: 825.93
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 206.01
- LogP: 4.08
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against mouse HT22 cells assessed as reduction in cell viability at 25 uM after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2C
- Properties:
- ChEMBL ID: CHEMBL3262489
- Molecule type: Small molecule
- Molecular weight: 446.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.6
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CN1c2ccc(O)cc2CN2CCc3c([nH]c4ccccc34)C21
- Properties:
- ChEMBL ID: CHEMBL3262480
- Molecule type: Small molecule
- Molecular weight: 305.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 42.5
- LogP: 3.38
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta tubulin assembly in human Colo-357 cells at 5 uM incubated for 24 hrs by anti-tubulin antibody based confocal microscopy
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(Br)c2c(c(OC)c1OC)-c1cc3cc(CO)[nH]c3cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4159771
- Molecule type: Small molecule
- Molecular weight: 489.37
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.81
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1c(Br)c2c(c(OC)c1OC)-c1cc3cc(CO)n(C)c3cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4176275
- Molecule type: Small molecule
- Molecular weight: 503.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 3B recombinant gp120/sCD4 binding interaction by ELISA
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL551898
- Molecule type: Small molecule
- Molecular weight: 437.88
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 236; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL564694
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mesenteric artery
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL529210
- Molecule type: Small molecule
- Molecular weight: 258.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1580; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCCCCN(C)C(=O)CCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL4449892
- Molecule type: Unknown
- Molecular weight: 413.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.98
- LogP: 4.78
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS CoV Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 peptide as substrate by FRET assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4442435
- Molecule type: Unknown
- Molecular weight: 530.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 1.88
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5075209
- Molecule type: Unknown
- Molecular weight: 593.68
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 164.7
- LogP: 2.43
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 cells assessed as cell viability at up to 80 ug/ml
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL1223732
- Molecule type: Small molecule
- Molecular weight: 530.7
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.49

## 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: CCCCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL1077076
- Preferred name: BUTYL GANODERATE A
- Molecule type: Small molecule
- Molecular weight: 572.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 5.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccc(I)cc4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4173015
- Molecule type: Small molecule
- Molecular weight: 519.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.81
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: COc1cc2nc(N3CCN(C(=O)c4ccno4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4159829
- Molecule type: Small molecule
- Molecular weight: 384.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 119.84
- LogP: 1.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0