jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase: hit validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485367, AID485368, AID488768]
- Assay organism: Trypanosoma brucei TREU927
- Target name: ATP-dependent 6-phosphofructokinase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: NC(C(=O)O)C(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1593851
- Molecule type: Small molecule
- Molecular weight: 213.19
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.01
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## 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 Potency; value 4466.8; units nM; comment Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(O)c1cc(I)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1788402
- Preferred name: 8-HYDROXY-7-IODO-5-QUINOLINESULFONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 351.12
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.49
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against ovarian tumor cell line A2780 after 72 hr continuous exposure to compound
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL47461
- Molecule type: Small molecule
- Molecular weight: 198.22
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 0.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL48449
- Preferred name: CANTHARIDIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 196.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5639547
- Molecular weight: 437.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.05
- LogP: 2.33
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2355; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: C=CCN1C[C@H](OCc2cccnc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5639281
- Molecular weight: 471.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.92
- LogP: 3.58
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aldose reductase in rat lens homogenate
- Assay organism: Rattus norvegicus
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL507495
- Preferred name: CELAHIN C
- Molecule type: Small molecule
- Molecular weight: 532.59
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.66
- LogP: 2.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL464825
- Preferred name: MANGIFERIN
- Molecule type: Small molecule
- Molecular weight: 422.34
- Heavy atoms: 30
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 201.28
- LogP: -0.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at CFTR F508del mutant (unknown origin) expressed in Fischer rat thyroid epithelial cells co-expressing YFP-H148Q/I152L assessed as forskolin/PG-01-induced increase in conductance reversible effect at >5 uM after 16 to 20 mins by conductance corrector assay
- Assay organism: Homo sapiens
- Assay cell type: Epithelial cell
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1OC2=C(C(=O)C3(O)C(C2)N2C(=O)[C@@]45SSS[C@@]2(C(=O)N4[C@H]2Nc4ccccc4C2(O)[C@H]5O)[C@@H]3O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3125911
- Molecule type: Small molecule
- Molecular weight: 591.69
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 159.87
- LogP: 0.25
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## 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: C[C@@H]1OC2=C(C(=O)C3(O)C(C2)N2C(=O)[C@@]45SS[C@@]2(C(=O)N4[C@H]2Nc4ccccc4C2(O)[C@H]5O)[C@@H]3O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3125912
- Molecule type: Small molecule
- Molecular weight: 559.62
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 159.87
- LogP: -0.4
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Anticonvulsant activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo anticonvulsant activity against electric shock induced seizures(MES) in mice 4 hr after ip administration; inactive at 600 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL286077
- Molecule type: Small molecule
- Molecular weight: 139.09
- Heavy atoms: 8
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: -0.49
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## 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 Anticonvulsant activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccccc1OP(=O)(Oc1ccccc1NC(C)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL433698
- Molecule type: Small molecule
- Molecular weight: 424.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC10 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
- Properties:
- ChEMBL ID: CHEMBL1914708
- Molecule type: Small molecule
- Molecular weight: 440.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 193.77
- LogP: 4.47
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1914702
- Molecule type: Small molecule
- Molecular weight: 546.55
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 231.08
- LogP: 5.53
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1615374
- Preferred name: VILAZODONE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 478
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 960.06; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1cccc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL1671
- Preferred name: PROPRANOLOL HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.81
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 24 to 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2nc3cc(Cl)ccc3n2C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1940008
- Molecule type: Small molecule
- Molecular weight: 368.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc3cc(Cl)ccc3n2C)cc1O
- Properties:
- ChEMBL ID: CHEMBL1940016
- Molecule type: Small molecule
- Molecular weight: 368.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nano Luc-fused full length C-terminal EPHA8 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Ephrin type-A receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210.4; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccccc1)C(=O)c1ccc(OC/C(F)=C\CN)cc1
- Properties:
- ChEMBL ID: CHEMBL2029544
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: NC/C(=C/F)CCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL489079
- Preferred name: MOFEGILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 197.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells assessed as growth inhibition at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OB(c2ccc(N(CCCl)CCOS(C)(=O)=O)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3289664
- Molecule type: Small molecule
- Molecular weight: 403.74
- Heavy atoms: 26
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 2.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.38

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)OB(c2ccc(N(CCCl)CCBr)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3289663
- Molecule type: Small molecule
- Molecular weight: 388.54
- Heavy atoms: 22
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as increase in fluorescence at 3 uM after 24 hrs by Hoechst staining method relative to control
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc(-c5ccc(Cl)c(Cl)c5)[nH]n3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2314077
- Molecule type: Small molecule
- Molecular weight: 652.49
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.23
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1CN1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL219599
- Molecule type: Small molecule
- Molecular weight: 364.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 89; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL373707
- Molecule type: Small molecule
- Molecular weight: 363.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.22