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: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2322663
- Molecule type: Small molecule
- Molecular weight: 487.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.53
- LogP: 0.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C([C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2322668
- Molecule type: Small molecule
- Molecular weight: 513.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 104.54
- LogP: 1.39
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in HUVEC assessed as effect on cell proliferation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL388590
- Preferred name: BENZBROMARONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.09
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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: CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1474963
- Preferred name: BENZARONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in Escherichia coli at 5 uM incubated for 5 hrs using TAMRA-labelled compound by fluorescence based analysis relative to disulfide parent peptide
- Assay organism: Escherichia coli
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C(N)NCCC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](N)CCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5556492
- Molecular weight: 1287.62
- Heavy atoms: 92
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 16
- TPSA: 486.08
- LogP: -2.11
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: C=C(N)NCCC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](N)CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5558688
- Molecular weight: 1287.62
- Heavy atoms: 92
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 16
- TPSA: 486.08
- LogP: -2.11
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 after 20 hrs by WST1 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: CC#CC#C/C=C1/O[C@@]2(OC=C[C@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl
- Properties:
- ChEMBL ID: CHEMBL452620
- Preferred name: FLOSCULIN A
- Molecule type: Small molecule
- Molecular weight: 308.72
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 1.07
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18900; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CC#CC#C/C=C1/C=CC2(CCC(OC)O2)O1
- Properties:
- ChEMBL ID: CHEMBL479897
- Preferred name: FLOSCULIN C
- Molecule type: Small molecule
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)CC[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3356441
- Molecule type: Small molecule
- Molecular weight: 500.46
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 172.96
- LogP: 2.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8930; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3356439
- Molecule type: Small molecule
- Molecular weight: 514.48
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 172.96
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive inotropic activity in cat heart papillary muscle assessed as increase in contractile force at 0.63 ug/mL measured for 5 to 30 mins
- Assay organism: Felis catus
- Assay tissue: Muscle tissue
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N=C(NCCO)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3247211
- Molecule type: Small molecule
- Molecular weight: 205.47
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.11
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## 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: Cl.N=C(NCCc1ccc(O)c(O)c1)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3247221
- Molecule type: Small molecule
- Molecular weight: 334.03
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 76.34
- LogP: 3
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
- Assay organism: Homo sapiens
- Assay cell type: BHK570
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2070245
- Molecule type: Small molecule
- Molecular weight: 1740.13
- Heavy atoms: 124
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 20
- TPSA: 655.97
- LogP: -1.72
- Rotatable bonds: 49
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.04; units nM; pChEMBL 10.4

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2070244
- Molecule type: Protein
- Molecular weight: 1543.75
- Heavy atoms: 110
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 20
- TPSA: 655.97
- LogP: -7.18
- Rotatable bonds: 35
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 9.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mycobacterium tuberculosis FabG assessed as reduction in Acetoacetyl-coenzyme-A substrate in presence of NADPH preincubated for 5 mins followed by substrate addition and measured for 6 to 10 mins by spectrophotometric analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cccc1C(=O)Nc1ccc(Br)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5075628
- Molecule type: Unknown
- Molecular weight: 413.07
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## 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: CCOC(=O)c1c(CSc2nc3ccccc3o2)n(C)c2cc(Br)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL5074839
- Molecule type: Unknown
- Molecular weight: 461.34
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.49
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against glutamate-induced neuronal cell death in mouse HT22 cells assessed as increase in cell viability at 1 to 25 uM after 24 hrs by MTT assay relative to control
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(CCCCC(O)CCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3342745
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 3.81
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## 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: O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3342740
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus Hong Kong/213/2003/H5N1 infected MDCK cells assessed as inhibition of virus-induced cytopathic effect after 3 days
- Assay organism: Influenza A virus (A/Hong Kong/213/2003(H5N1))
- Assay cell type: MDCK
- Target name: H5N1 subtype
- Target type: ORGANISM
- Target organism: H5N1 subtype

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1089302
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.6
- LogP: -1.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDC7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cell division cycle 7-related protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nccc(-n2cc(-c3ccccc3)c3cnccc32)n1
- Properties:
- ChEMBL ID: CHEMBL2348164
- Molecule type: Small molecule
- Molecular weight: 287.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 104; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: Nc1nccc(-n2cc(-c3ccccc3Cl)c3cnccc32)n1
- Properties:
- ChEMBL ID: CHEMBL2348156
- Molecule type: Small molecule
- Molecular weight: 321.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as Fe3+-compound complex formation by UV-visible spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1c(O)c(=O)ccn1CCCCNC(=O)C(C)c1ccc(CC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4865607
- Molecule type: Unknown
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## 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: Cc1c(OCc2ccccc2)c(=O)ccn1CCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4852092
- Molecule type: Unknown
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 4.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells at 0.1 to 10 uM after 48 to 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4443342
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## 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: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
- Properties:
- ChEMBL ID: CHEMBL4514780
- Molecule type: Unknown
- Molecular weight: 458.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.3
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: uptake in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Solute carrier organic anion transporter family member 1B1
- 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@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1697724
- Preferred name: ESTRADIOL 17B GLUCURONIDE
- Molecule type: Small molecule
- Molecular weight: 448.51
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.68
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1552426
- Preferred name: THROMBOXANE B2
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.22
- LogP: 2.77
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ephrin type-A receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
- Properties:
- ChEMBL ID: CHEMBL1784637
- Molecule type: Small molecule
- Molecular weight: 582.63
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.73
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4281823
- Molecule type: Small molecule
- Molecular weight: 481.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.27
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.72