jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium berghei str. ANKA

## Reference Molecule A
- Canonical SMILES: CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL118877
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
- Properties:
- ChEMBL ID: CHEMBL26337
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against asexual stage of Plasmodium falciparum 3D7 infected in erythrocytes assessed as reduction in parasite growth incubated for 48 hrs under hypoxic condition by Hoechst 33342 staining based flow cytometry
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1n(C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4541717
- Molecule type: Unknown
- Molecular weight: 349.23
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: -1.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CCCn1c2c([n+](CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4442146
- Molecule type: Unknown
- Molecular weight: 363.25
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: -0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MCF7 cells assessed as accumulation at G1 phase at antiproliferative IC50 preincubated for 24 hrs followed by irradiated with green LED for 2 hrs then incubated in dark for 24 hrs in drug free medium by PI staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4784582
- Molecule type: Unknown
- Molecular weight: 726.98
- Heavy atoms: 32
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 7.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.13

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4756759
- Molecule type: Unknown
- Molecular weight: 783.09
- Heavy atoms: 36
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 9.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human U87 cells harboring IDH1-R132H mutant assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL484851
- Preferred name: 22,23-DIHYDROSTELLETTIN B
- Molecule type: Small molecule
- Molecular weight: 464.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 6.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.27

## 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: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)\C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL487082
- Preferred name: STELLETTIN C
- Molecule type: Small molecule
- Molecular weight: 506.68
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 6.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
- Assay tissue: Striatum
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ccc(C(OCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL349281
- Molecule type: Small molecule
- Molecular weight: 421.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.5; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL281594
- Preferred name: VANOXERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
- Assay organism: Mus musculus
- Target name: Legumain
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL1950275
- Molecule type: Small molecule
- Molecular weight: 469.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 159.42
- LogP: -1.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.26

## 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 167; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: C/C=C(\NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1950110
- Molecule type: Small molecule
- Molecular weight: 437.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 168.21
- LogP: -1.52
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RKO cell line
- Assay organism: Homo sapiens
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL304706
- Molecule type: Small molecule
- Molecular weight: 501.02
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 4.16
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.15

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL65090
- Preferred name: PUNAGLANDIN 4
- Molecule type: Small molecule
- Molecular weight: 499
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 4.08
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity measured as doxorubicin IC50 at 1 uM after 5 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: 2008/MRP1
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
- Properties:
- ChEMBL ID: CHEMBL3582167
- Molecule type: Small molecule
- Molecular weight: 677.68
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 129.24
- LogP: 6.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## 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 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
- Properties:
- ChEMBL ID: CHEMBL3582155
- Molecule type: Small molecule
- Molecular weight: 677.68
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 129.24
- LogP: 6.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human HL60 cells assessed as caspase 3/7 activity after 24 hrs by caspase-glo luminescent 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: Cc1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3357099
- Molecule type: Small molecule
- Molecular weight: 268.29
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7530; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3357105
- Molecule type: Small molecule
- Molecular weight: 345.19
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Flt3 by TR-FRET assay
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602472
- Molecule type: Small molecule
- Molecular weight: 419.28
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602471
- Molecule type: Small molecule
- Molecular weight: 405.26
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1
- Properties:
- ChEMBL ID: CHEMBL565274
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 4.52
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)c2ccc(-c3cccc(C#N)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL574138
- Molecule type: Small molecule
- Molecular weight: 261.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.86
- LogP: 4.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(c2ccc(F)cc2)N2CCN(c3cnccn3)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL5396071
- Molecular weight: 394.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.72
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(c2ccccc2O)N2CCN(c3cnccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5411115
- Molecular weight: 360.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.49
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells 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: C/C1=C\CC/C(C(=O)O[C@@H]2c3oc(CCc4ccccc4)cc(=O)c3[C@H](O)[C@@H](O)[C@H]2O)=C/CC(C)(C)/C=C/C1
- Properties:
- ChEMBL ID: CHEMBL5192228
- Molecular weight: 534.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17600; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C(=O)O[C@H]3c4oc(CCc5ccccc5)cc(=O)c4[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5189689
- Molecular weight: 534.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human H23 cells incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H23
- Target name: NCI-H23
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4460727
- Molecule type: Unknown
- Molecular weight: 909.86
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 191.16
- LogP: 6.22
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## 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: CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCNC(=O)CCCCC(=O)NCCN4C(=O)c5cccc6c(Sc7ccc(Br)cc7)ccc(c56)C4=O)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4546030
- Molecule type: Unknown
- Molecular weight: 923.89
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.37
- LogP: 6.56
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosyl-DNA phosphodiesterase 2
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL264425
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.8
- LogP: 2.13
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3813826
- Molecule type: Small molecule
- Molecular weight: 493.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 175.16
- LogP: 2.44
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.28