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 p38 MAP kinase-mediated MAPKAPK2 phosphorylation in human U937 cells after 4 hrs by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: MAP kinase p38
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3220549
- Molecule type: Small molecule
- Molecular weight: 587.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.42
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.65; units nM; pChEMBL 9.19

## Query Molecule B
- Canonical SMILES: Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL3220548
- Molecule type: Small molecule
- Molecular weight: 362.28
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.09
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant sPLA2 G10
- Assay organism: Homo sapiens
- Target name: Group 10 secretory phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL148674
- Preferred name: VARESPLADIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 111.62
- LogP: 2.38
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL208315
- Molecule type: Small molecule
- Molecular weight: 394.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 111.62
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=N)c1nc2ccc3ncnc(Nc4ccc(O)c(F)c4)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL2386752
- Molecule type: Small molecule
- Molecular weight: 369.38
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 104.01
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL2386753
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 102.24
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 72 hrs by MTT 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10300; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3cc(OC)c(O)c([C@H]4CCC(=O)N4)c3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4438650
- Molecule type: Unknown
- Molecular weight: 381.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCC1954 cells assessed as reduction in cell number at 10 uM incubated for 72 hrs Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1954
- Target name: HCC1954
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
- Properties:
- ChEMBL ID: CHEMBL570
- Preferred name: TRIFLUPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 5.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: CNCCCC1c2ccccc2C=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL668
- Preferred name: PROTRIPTYLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calpain-1 from human erythrocytes using Z-RR-AMC as substrate
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1ccc2c(c1=O)C(=O)OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2036532
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.54
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.75

## 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: Cn1ccc2c(c1=O)C(=O)OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1971143
- Preferred name: CERPEGIN
- Molecule type: Small molecule
- Molecular weight: 193.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 0.79
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in triglyceride level in mouse 3T3L1 cells at 10 to 50 uM after 48 hrs
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL69863
- Preferred name: PICEATANNOL
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: COc1ccc(/C=C/c2cc(O)cc(OCc3cn(C(COC(CO)CO)COC(CO)CO)nn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2058117
- Molecule type: Small molecule
- Molecular weight: 545.59
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 168.78
- LogP: 1.02
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mineralocorticoid receptor
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2181932
- Molecule type: Small molecule
- Molecular weight: 466.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.4
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1928872
- Molecule type: Small molecule
- Molecular weight: 363.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.4
- LogP: 2.71
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Biochemical screen of P. falciparum PK6. (Class of assay: confirmatory)
- Target name: Protein kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2nc3cc(Nc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3o2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL533966
- Molecule type: Small molecule
- Molecular weight: 614.61
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.34
- LogP: 6.33
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## 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 IC50; value 229; units nM; comment active

## Query Molecule B
- Canonical SMILES: C(=N\Nc1nccc2sc(-c3ccccc3)cc12)/c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL582340
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1C1C=C(c2cccc3ccccc23)Nc2nncn21
- Properties:
- ChEMBL ID: CHEMBL4438613
- Molecule type: Unknown
- Molecular weight: 358.83
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: Fc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
- Properties:
- ChEMBL ID: CHEMBL4444043
- Molecule type: Unknown
- Molecular weight: 342.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human RD cells assessed as increase in caspase 3/7 level at 2 uM incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5202637
- Molecular weight: 554.74
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 5.66
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## 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: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5178765
- Molecular weight: 528.7
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of morphine analgesia in modified rat tail flick test; Inactive at 25 uMol/kg.
- Assay tissue: Tail
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C13CCN(CC4CCC4)C(C2)C1CCC(=O)C3.Cl
- Properties:
- ChEMBL ID: CHEMBL1204197
- Molecule type: Small molecule
- Molecular weight: 375.94
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.O=C1CCC2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1
- Properties:
- ChEMBL ID: CHEMBL1204196
- Molecule type: Small molecule
- Molecular weight: 361.91
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 3.85
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human EJ cells assessed as peripheral nuclear chromatin condensation at 5 uM after 24 hrs by transmission electron microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: EJ
- Target name: EJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=S)N[C@H]3CCCC[C@@H]3N)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL2398551
- Molecule type: Small molecule
- Molecular weight: 441.73
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 50.08
- LogP: 5.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.54

## 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: C=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL2398552
- Molecule type: Small molecule
- Molecular weight: 650.98
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.42
- LogP: 8.48
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against Peroxisome proliferator activated receptor gamma
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc3ccccc23)C(=O)O)cc1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL145958
- Molecule type: Small molecule
- Molecular weight: 585.66
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.9
- LogP: 6.84
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 85.11; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(OCc3ccccc3)c2)C(=O)O)cc1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL147912
- Molecule type: Small molecule
- Molecular weight: 641.72
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.13
- LogP: 7.26
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 integrase by fluorescence anisotrophy
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL498994
- Molecule type: Protein
- Molecular weight: 2241.66
- Heavy atoms: 160
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 27
- TPSA: 761.33
- LogP: -2.15
- Rotatable bonds: 64
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL506910
- Molecule type: Protein
- Molecular weight: 2966.45
- Heavy atoms: 210
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 39
- TPSA: 1233.66
- LogP: -11.27
- Rotatable bonds: 93
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.95