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: Antiproliferative activity against AR positive human 22Rv1 cells assessed inhibition of cell growth measured after 4 days by CellTiter-Glo Luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4785363
- Preferred name: INOBRODIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 534.61
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.39
- LogP: 6.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 184; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5562164
- Molecular weight: 862.98
- Heavy atoms: 63
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 149.22
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to pGEM2 DNA assessed as DNA intercalation at 640 uM by DNA unwinding assay
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=NNc1cnc(O)nc1O
- Properties:
- ChEMBL ID: CHEMBL453151
- Molecule type: Small molecule
- Molecular weight: 156.1
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.7
- LogP: -0.02
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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: NC(=O)c1[nH]cnc1N
- Properties:
- ChEMBL ID: CHEMBL1610
- Molecule type: Small molecule
- Molecular weight: 126.12
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 97.79
- LogP: -0.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
- Assay cell type: MDCK
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@H](OC)[C@@]1(OC)O3)[C@H](OC)C[C@@H](c1ccccc1)O4)[C@H](O)C[C@@H](c1ccccc1)O2
- Properties:
- ChEMBL ID: CHEMBL1685074
- Preferred name: CALYFLORENON B
- Molecule type: Small molecule
- Molecular weight: 646.69
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 120.37
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## 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 IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1C
- Properties:
- ChEMBL ID: CHEMBL1685069
- Preferred name: Strobochrysin-dimethylether
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Nematospora coryli DSM 6981 at 6.7 to 67 ug/ml by serial dilution method
- Assay organism: Eremothecium coryli
- Target name: Eremothecium coryli
- Target type: ORGANISM
- Target organism: Eremothecium coryli

## Reference Molecule A
- Canonical SMILES: C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1
- Properties:
- ChEMBL ID: CHEMBL3259981
- Molecule type: Small molecule
- Molecular weight: 227.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## 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: C=C(C)/C=C/c1ccc2[nH]cc(C/C=N/O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3259984
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.38
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human L3.6PL cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: L3.6pl
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## 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: COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O
- Properties:
- ChEMBL ID: CHEMBL3735890
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.37
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of mouse liver homogenate FAAH assessed as compound hydrolysis at 10'-5 M after 90 mins by HPLC/MS analysis in presence of PF-750
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2151436
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 3.37
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL15848
- Preferred name: ANANDAMIDE
- Molecule type: Small molecule
- Molecular weight: 347.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.24
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Aspergillus niger MTCC 3323
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(S)n2NC(=O)CN(C(C)C)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2234958
- Molecule type: Small molecule
- Molecular weight: 363.49
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 72.28
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

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

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

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)CC(=O)Nn1c(S)nnc1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2234959
- Molecule type: Small molecule
- Molecular weight: 391.54
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 72.28
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human HeLa cells at 5 uM incubated for 1 hr in dark followed by irradiation with visible light for 1 hr under normoxic condition in presence of NaN3 by DCFH-DA staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5093065
- Molecule type: Unknown
- Molecular weight: 416.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.28

## 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: CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C
- Properties:
- ChEMBL ID: CHEMBL5084887
- Molecule type: Unknown
- Molecular weight: 414.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus fumigatus at 100 ug/ml after 48 hr by agar streak dilution method
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccccc5)cc4)nc(N(C)C)n3)ccc12
- Properties:
- ChEMBL ID: CHEMBL2237626
- Molecule type: Small molecule
- Molecular weight: 492.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 105.74
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## 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: COc1ccc(/C=N/c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2237638
- Molecule type: Small molecule
- Molecular weight: 552.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 124.2
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against crizotinib resistant mouse Ba/F3 EML4-ALK-G1269A cells assessed as reduction in cell viability incubated for 72 hrs by Celltitre-Glo luminescent assay
- Assay organism: Mus musculus
- Assay cell type: Ba/F3 EML4-ALK-G1269A
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- 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; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5095068
- Preferred name: IRUPLINALKIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 569.09
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5409395
- Molecular weight: 396.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.88
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14400; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc(OCc4ccc(F)cc4)cc3)[nH]c(=O)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5401842
- Molecular weight: 426.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5563681
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.62
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## 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: CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL207004
- Molecule type: Small molecule
- Molecular weight: 553.15
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.95
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 4 days 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(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1817930
- Molecule type: Small molecule
- Molecular weight: 524.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.44
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## 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 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1817880
- Molecule type: Small molecule
- Molecular weight: 519.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 146.58
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine CEase using para-nitrophenyl butyrate as substrate preincubated with substrate for 5 mins followed by enzyme addition by spectrophotometric method
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2cccc(Cl)c2Cl)oc2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL4285597
- Molecule type: Small molecule
- Molecular weight: 341.19
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 5.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.73; units nM; pChEMBL 9.14

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2cc(F)cc(C(F)(F)F)c2)oc2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL4276771
- Molecule type: Small molecule
- Molecular weight: 358.29
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 5.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human 5HT2C receptor by FLIPR assay
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(COc2nc(N3CCNCC3)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL611032
- Molecule type: Small molecule
- Molecular weight: 344.81
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.96
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Clc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL594245
- Molecule type: Small molecule
- Molecular weight: 308.84
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.05
- LogP: 2.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.15