jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as reduction in cell viability up to 200 uM 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: O=C(Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4088175
- Molecule type: Small molecule
- Molecular weight: 435.24
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 6.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11800; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4061480
- Molecule type: Small molecule
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human UACC-903 cells assessed as reduction in cell viability at 0.5 to 200 uM measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-903
- Target name: UACC-903
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(OCC3CC(c4ccc(F)cc4)=NO3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4758100
- Molecule type: Unknown
- Molecular weight: 353.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.03
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## 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: COc1cccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL4785477
- Molecule type: Unknown
- Molecular weight: 365.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.26
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1257167
- Molecule type: Small molecule
- Molecular weight: 494.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5140.44; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL273453
- Preferred name: ALDOSTERONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5426069
- Molecular weight: 405.58
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.16
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(SCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5409619
- Molecular weight: 421.65
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 52.93
- LogP: 4.87
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 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: CC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL557897
- Preferred name: Sucutinirane E
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2Cc3occc3[C@H](C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL562243
- Preferred name: Sucutinirane F
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required inhibit HIV-1 (HTLV-IIIb strain) replication in PBL(peripheral blood lymphocytes) cells.
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL31871
- Preferred name: HEPT
- Molecule type: Small molecule
- Molecular weight: 308.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.32
- LogP: 0.96
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL279360
- Molecule type: Small molecule
- Molecular weight: 322.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.32
- LogP: 1.22
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Dutch Belted rabbit assessed as chemosis drug administered 0.1% on day 1 followed 0.2% on day 2 via topical occular instillation
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3794444
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## 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: CC(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3793381
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HL60 cells after 72 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: CCOC(=O)[C@H](C)NC(=O)N1C(c2ccc(OC)cc2OC(C)C)=N[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1944938
- Molecule type: Small molecule
- Molecular weight: 598.53
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.46
- LogP: 7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N[C@@H](C)C(=O)N2CCN(C)CC2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1945440
- Molecule type: Small molecule
- Molecular weight: 652.62
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.71
- LogP: 6.21
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on NF-kappaB signaling in human MDA-MB-231 cells assessed as increase in COX2 mRNA expression at 25 uM by quantitative RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL253570
- Preferred name: GOSSYPETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL413552
- Preferred name: QUERCETAGETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum W2 in parasite LDH assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2OOC(c3ccc(C)cc3)OO2)cc1
- Properties:
- ChEMBL ID: CHEMBL258340
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: PPB
- Label type: binary
- Binary semantics: activity
- Target name: Organic anion transporter 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL702
- Preferred name: PIPERACILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 517.56
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 156.43
- LogP: -0.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

## 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 PPB; units %; comment Active

## Query Molecule B
- Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
- Properties:
- ChEMBL ID: CHEMBL1730
- Preferred name: CEFOTAXIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 455.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 173.51
- LogP: -0.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of epithelial mesenchymal transition in human HCT-116 cells assessed as effect on vimentin protein expression at 0.5 uM incubated for 48 hrs by Western blot analysis
- 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: O=C(c1cc(Br)ccc1O)c1[nH]c(Cl)c(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL4095323
- Molecule type: Small molecule
- Molecular weight: 413.88
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: O=C(c1cc(Br)cc(Br)c1O)c1[nH]c(Br)c(Br)c1Br
- Properties:
- ChEMBL ID: CHEMBL4061442
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 5.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Heart phosphodiesterase
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCNc1nc(Br)cn2ccnc12
- Properties:
- ChEMBL ID: CHEMBL116115
- Molecule type: Small molecule
- Molecular weight: 241.09
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: CCOc1ccc2c(c1)sc1[n+]2C(=O)C(CC)C(=O)N1CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL166121
- Molecule type: Small molecule
- Molecular weight: 387.53
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.49
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human HCT116 cells 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 DCFH-DA dye based flow cytometry relative to control
- 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(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: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dark toxicity against human Caco-2 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1/C(=C/C2=C(NCc3ccccn3)C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)/C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5084685
- Molecule type: Unknown
- Molecular weight: 770.76
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.24
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2019; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCCCCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)C(=C/C3=[N+](CCCCCC)c4ccc5ccccc5c4C3(C)C)/C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5094478
- Molecule type: Unknown
- Molecular weight: 974.09
- Heavy atoms: 65
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.34
- LogP: 10.47
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.6