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: Cerebral cortex
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(C(=O)O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3039080
- Preferred name: d,l-threo-3-HYDROXYASPARTIC ACID
- Molecule type: Small molecule
- Molecular weight: 149.1
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.85
- LogP: -2.16
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: N[C@@H](C(=O)O)[C@@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1256517
- Molecule type: Small molecule
- Molecular weight: 149.1
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.85
- LogP: -2.16
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of transcriptional activity at ERalpha expressed in MCF7-2a cells assessed as luciferase expression relative to estradiol
- Assay organism: Homo sapiens
- Assay cell type: MCF7-2A
- Target name: MCF7-2A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccc(O)cc2)nc(-c2ccccc2)n1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL374328
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCc1c(-c2ccc(O)cc2)nc(-c2ccc(O)cc2Cl)n1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL374089
- Molecule type: Small molecule
- Molecular weight: 406.87
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of ATP7B mRNA level in human HK-2 cells at 2.5 to 10 uM by RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(C=O)c(OC)c(C(=O)c2ccccc2)c2c1CC1CC/C(C)=C/CC(C)(C)/C=C/CC1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5572003
- Molecular weight: 502.65
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 7.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- 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: COc1c(CO)c(OC)c(C(=O)c2ccccc2)c2c1C[C@H]1CC/C(C)=C/CC(C)(C)/C=C/C[C@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5575743
- Molecular weight: 504.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 6.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL1093688
- Molecule type: Small molecule
- Molecular weight: 473.52
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.23
- LogP: 1.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 2710; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL1090774
- Molecule type: Small molecule
- Molecular weight: 442.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 1.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells expressing PSA after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL50588
- Preferred name: EMETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31.6; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL4218985
- Molecule type: Small molecule
- Molecular weight: 830.04
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 174.15
- LogP: 5.78
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL-60 cells assessed as cleavage of caspase-8 at 20 uM after 24 hrs Western blot analysis
- 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: Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL4759612
- Molecule type: Unknown
- Molecular weight: 491.39
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 137.04
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## 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: Nc1ccccc1NC(=O)CCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL4789303
- Molecule type: Unknown
- Molecular weight: 477.36
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 137.04
- LogP: 3.42
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4522487
- Molecule type: Unknown
- Molecular weight: 501.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 101.66
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6910; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4540522
- Molecule type: Unknown
- Molecular weight: 422.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]RA binding to retinoic acid receptor RAR alpha
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL705
- Preferred name: ALITRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in B16-F10 tumor bearing C57 mouse assessed as change in body weight at 1 mg, IT administered once daily for 3 consecutive days starting from day 5 post inoculation
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2396875
- Preferred name: ANOPLIN
- Molecule type: Protein
- Molecular weight: 1153.53
- Heavy atoms: 81
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 465.18
- LogP: -2.07
- Rotatable bonds: 42
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## 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@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5089200
- Molecule type: Unknown
- Molecular weight: 1162.53
- Heavy atoms: 82
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 14
- TPSA: 439.16
- LogP: -0.56
- Rotatable bonds: 28
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for ACVRL1 kinase domain
- Target name: Activin receptor type-1-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CHK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
- Properties:
- ChEMBL ID: CHEMBL4227082
- Molecule type: Small molecule
- Molecular weight: 388.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.68
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
- Properties:
- ChEMBL ID: CHEMBL4225923
- Molecule type: Small molecule
- Molecular weight: 459.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.71
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b infected in human Huh7 cells by bicistronic replicon RNA assay in presence of 50% normal human serum
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)C(C)(C)CCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL573074
- Molecule type: Small molecule
- Molecular weight: 848.97
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 196.99
- LogP: 5.09
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C/c1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL573911
- Molecule type: Small molecule
- Molecular weight: 836.91
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 204.41
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human UACC62 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-62
- Target name: UACC-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL2436874
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 1.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

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

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

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL2436879
- Molecule type: Small molecule
- Molecular weight: 336.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 1.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction quinolone resistant mutation in wild type Escherichia coli DM4100 assessed as decrease in recovery of resistant bacterial mutant colonies at 5 times MIC by agar plate assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCN1
- Properties:
- ChEMBL ID: CHEMBL1212948
- Molecule type: Small molecule
- Molecular weight: 389.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL15511
- Preferred name: ENROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 359.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.78
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Molt 4/C8 cells
- Assay organism: Homo sapiens
- Assay cell type: Molt4/C8
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL438851
- Molecule type: Small molecule
- Molecular weight: 538.52
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 152.76
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL236371
- Molecule type: Small molecule
- Molecular weight: 490.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.85