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: PROTAC activity at CRBN/p300 in human MV4-11 cells assessed as p300 degradation at 10 nM preincubated with MG132 for 2 hrs followed by compound addition and measured after 6 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Protein cereblon/Histone acetyltransferase p300
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5542816
- Molecular weight: 1002.05
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 217.86
- LogP: 7.59
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## 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: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5562829
- Molecular weight: 1001.06
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 204.97
- LogP: 8.2
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccccc3Cl)ncc21
- Properties:
- ChEMBL ID: CHEMBL4644323
- Molecule type: Unknown
- Molecular weight: 398.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.17
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16310; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C=N/Nc2ncc3c(n2)n(C2CCCC2)c(=O)c(=O)n3C)cc1C
- Properties:
- ChEMBL ID: CHEMBL4634044
- Molecule type: Unknown
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.17
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: TERT-RPE1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/c1cccc(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CCSC)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4285760
- Molecule type: Small molecule
- Molecular weight: 812.55
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.99
- LogP: 9.56
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6630; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2c(O)c3c(c(O)c2c1C(=O)N[C@@H]1CCNC1)C(=O)c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL4796659
- Molecule type: Unknown
- Molecular weight: 405.41
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 131.52
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells assessed as cell growth inhibition after 48 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: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3597227
- Molecule type: Small molecule
- Molecular weight: 882
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 230.5
- LogP: 4.53
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1096882
- Preferred name: FLUDARABINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 365.21
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 186.07
- LogP: -1.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PC12 cells at 1 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1957687
- Molecule type: Small molecule
- Molecular weight: 394.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.8
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.52

## 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: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1957678
- Molecule type: Small molecule
- Molecular weight: 449.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.44
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Nuclear factor NF-kappa-B p105 subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL480853
- Preferred name: NEOANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 480.6
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.68
- LogP: 1.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.32

## 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: CC(=O)CCC[C@@H]1[C@@H](C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4797340
- Molecule type: Unknown
- Molecular weight: 310.48
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for PRKG2 kinase domain
- Target name: cGMP-dependent protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## 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 Kd; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL379218
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GAL4-tagged human PPARalpha transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring maximal efficacy at 10 uM incubated for 24 hrs by luciferase assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: COS7
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1)OCC
- Properties:
- ChEMBL ID: CHEMBL5594122
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 5.61
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1)OCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4864475
- Molecule type: Unknown
- Molecular weight: 478.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 6.16
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5572541
- Molecular weight: 526.86
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 7.22
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5571154
- Molecular weight: 404.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat recombinant L-FABP high affinity site expressed in Escherichia coli BL21(DE3) at 10 deg C by fluorimetric assay
- Assay organism: Rattus norvegicus
- Target name: Fatty acid-binding protein, liver
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL672
- Preferred name: FENOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## 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 Kd; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL565
- Preferred name: CLOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 242.7
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)NCCO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
- Properties:
- ChEMBL ID: CHEMBL2298477
- Molecule type: Small molecule
- Molecular weight: 476.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.51
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46190; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OCCNC(=O)Nc2ccc(Br)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2298474
- Molecule type: Small molecule
- Molecular weight: 525.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BACE1
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
- Properties:
- ChEMBL ID: CHEMBL403727
- Molecule type: Small molecule
- Molecular weight: 593.72
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 5.05
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)c1
- Properties:
- ChEMBL ID: CHEMBL404680
- Molecule type: Small molecule
- Molecular weight: 517.62
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 2.96
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human 786-0 cells assessed as cell growth inhibition at 10'-5 M
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(OCCN(C(C)C)C(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL1782263
- Molecule type: Small molecule
- Molecular weight: 303.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## 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: CC(=O)c1c(OCCN2CCCCC2C)ccc2c(C)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1782264
- Molecule type: Small molecule
- Molecular weight: 343.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4282466
- Molecule type: Small molecule
- Molecular weight: 546.75
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.29
- LogP: 4.4
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8673; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: C#CCCC1(CCNC(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]23O)[C@@H]2C(C)(C)[C@]2(OC(=O)CCCCCCCCCCC)C[C@H]4C)N=N1
- Properties:
- ChEMBL ID: CHEMBL5590853
- Molecular weight: 709.92
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 167.11
- LogP: 6.1
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of leukotriene B4 (LTB4) binding to its receptor on intact human neutrophils
- Target name: Leukotriene B4 receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCCCCOc2ccccc2CCC(=O)O)ccc2c1OCCC2=O
- Properties:
- ChEMBL ID: CHEMBL99822
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 5.25
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCCc1c(OCCCCCOc2cc(OCCCC(=O)O)ccc2CCC(=O)O)ccc2c1OCCC2=O
- Properties:
- ChEMBL ID: CHEMBL95915
- Molecule type: Small molecule
- Molecular weight: 542.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.59
- LogP: 5.49
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.06