jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human L02 cells assessed as decrease in ratio of Bcl-2/Bax at 8 to 12 ug/ml measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL444941
- Preferred name: HEDERACOLCHISIDE A1
- Molecule type: Small molecule
- Molecular weight: 897.11
- Heavy atoms: 63
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 254.52
- LogP: 2.37
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.13

## 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@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)O[C@@H]3CO)[C@@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4860704
- Molecule type: Unknown
- Molecular weight: 1059.25
- Heavy atoms: 74
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 20
- TPSA: 333.67
- LogP: 0.2
- Rotatable bonds: 11
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of soluble epoxide hydrolase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4444323
- Molecule type: Unknown
- Molecular weight: 768.72
- Heavy atoms: 54
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 19
- TPSA: 268.05
- LogP: -1.12
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27200; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4521296
- Molecule type: Unknown
- Molecular weight: 682.63
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 249.59
- LogP: -1.54
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane depolarization in heterogeneous vancomycin-intermediate resistant Staphylococcus aureus ATCC 700698 at 16 ug/mL using DiSC3(5) dye by fluorimetric assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1688951
- Preferred name: CHLOROEREMOMYCIN
- Molecule type: Small molecule
- Molecular weight: 1592.46
- Heavy atoms: 111
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 28
- TPSA: 574.97
- LogP: 0.34
- Rotatable bonds: 15
- Ring count: 13
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells assessed as cell growth inhibition
- 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: CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)C/C(=C/c5ccc(C(F)(F)F)cc5)C(=O)C(C)(C)C4CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL5285964
- Molecular weight: 614.83
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 9.66
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35400; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2/C[C@@]3(C)C(CC[C@]4(C)C3C[C@@H](O)C3C([C@@]5(C)CCCC(C)(C)O5)CC[C@]34C)C(C)(C)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5269669
- Molecular weight: 636.91
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 8.67
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type A receptor in rat pancreatic membranes
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL285921
- Molecule type: Small molecule
- Molecular weight: 635.7
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.57
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2nn[nH]n2)c1)NC1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL32492
- Molecule type: Small molecule
- Molecular weight: 656.12
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.57
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PD-L1 incubated for 15 mins by ELISA method
- Assay organism: Homo sapiens
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](Cn1cncn1)NCc1cccc(OCc2cccc(-c3ccccc3)c2C)c1
- Properties:
- ChEMBL ID: CHEMBL5432092
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.27
- LogP: 4.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5429162
- Molecular weight: 597.89
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.91
- LogP: 5.86
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Acetylcholine receptor; alpha1/beta1/delta/gamma
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL2024092
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 2.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.82

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1NC(C)(C)COC1(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1173599
- Molecule type: Small molecule
- Molecular weight: 222.29
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 1.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL143470
- Molecule type: Small molecule
- Molecular weight: 559.7
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 149.38
- LogP: 2.54
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: C[C@@H](O)C(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL140062
- Molecule type: Small molecule
- Molecular weight: 573.73
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 149.38
- LogP: 2.93
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Protein Tyrosine Phosphatase, PTPN2 (TCPTP) Eurofins-Panlabs enzyme assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 Inhibition; relation =; value 50; units %; comment Not Active
- type Inhibition; relation =; value 4; units %; comment Not Active
- type Inhibition; relation =; value -5; units %; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CC-LP-1 cells expressing FGFR2 N550K mutant assessed as inhibition of cell growth incubated for 3 days by Cell-titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: CC-LP-1
- Target name: CC-LP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
- Properties:
- ChEMBL ID: CHEMBL5589734
- Molecular weight: 505.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.3
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL238602
- Molecule type: Small molecule
- Molecular weight: 534.7
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.73
- LogP: 4.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## 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 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL427683
- Preferred name: ORGANON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 437.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.49
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human FHs 74 Int cells by trypan blue staining based light microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: FHs 74 Int
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5591272
- Molecular weight: 3739.23
- Heavy atoms: 265
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 50
- TPSA: 1437.04
- LogP: -12.5
- Rotatable bonds: 85
- Ring count: 15
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5570585
- Molecular weight: 3718.14
- Heavy atoms: 262
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 51
- TPSA: 1628.16
- LogP: -19.81
- Rotatable bonds: 86
- Ring count: 13
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
- Assay organism: Homo sapiens
- Assay cell type: KARPAS-299
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1163559
- Molecule type: Small molecule
- Molecular weight: 584.09
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 6.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1165499
- Molecule type: Small molecule
- Molecular weight: 436.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 47.53
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OCCCC)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCCCC)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL505325
- Preferred name: CAMINOSIDE D
- Molecule type: Small molecule
- Molecular weight: 1097.38
- Heavy atoms: 76
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 297.51
- LogP: 4.16
- Rotatable bonds: 37
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.03

## 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: CCCCCCCCC[C@H](CCCCCCCC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OCCCC)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL486606
- Preferred name: CAMINOSIDES B
- Molecule type: Small molecule
- Molecular weight: 1041.28
- Heavy atoms: 72
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 21
- TPSA: 308.51
- LogP: 2.34
- Rotatable bonds: 33
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0