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 Estrone sulfatase in human placental microsome
- Assay organism: Homo sapiens
- Assay tissue: Placenta
- Target name: Steryl-sulfatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL389889
- Molecule type: Small molecule
- Molecular weight: 321.4
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 93.95
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL228915
- Molecule type: Small molecule
- Molecular weight: 351.43
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.18
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5646941
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.04
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5171867
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.36
- LogP: 4.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human RXRalpha expressed in African green monkey COS1 cells harboring CRBP2-tk-luc reporter incubated for 18 hrs by steady-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2332887
- Molecule type: Small molecule
- Molecular weight: 430.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 6.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1023
- Preferred name: BEXAROTENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at VHL/wild type ERalpha in ER-positive human MCF7 cells assessed as induction of ERalpha degradation at 1 uM incubated for 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: von Hippel-Lindau disease tumor suppressor/Estrogen receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5409541
- Molecular weight: 1074.25
- Heavy atoms: 75
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 196.93
- LogP: 8.43
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5430840
- Molecular weight: 1006.26
- Heavy atoms: 71
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 207.93
- LogP: 7.58
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CDI mouse
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2/C(=O)N(c3ccc(C(F)(F)F)cc3)C(C(=O)NC3CCCCC3)c3ccccc32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5408528
- Molecular weight: 550.58
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## 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: COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(C(=O)NC3CCCCC3)c3ccccc32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5400939
- Molecular weight: 496.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 599; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL203599
- Molecule type: Small molecule
- Molecular weight: 467.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 48 hrs by SRB 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: COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)CN(C)[C@]32C(=O)N(CN3CCOCC3)c3ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2425987
- Molecule type: Small molecule
- Molecular weight: 667.8
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 90.01
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32030; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(OC)c(OC)c2)CN(C)[C@]32C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2425988
- Molecule type: Small molecule
- Molecular weight: 680.85
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 84.02
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in BALB/cJ mouse assessed as reduction of immobility time at 5 to 30 mg/kg, ip administered 30 mins before test measured over 6 mins trial by post hoc Fisher's LSD test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
- Properties:
- ChEMBL ID: CHEMBL2178871
- Molecule type: Small molecule
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.18
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.89

## 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: FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
- Properties:
- ChEMBL ID: CHEMBL2178332
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.18
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drugabsorption
- Label type: binary
- Binary semantics: activity
- Assay description: Drug absorption in KM mouse at 25 mg/kg, po measured after 0.5 to 2 hrs
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)Nc1cc(-c2ccnc(N3CCC(CO)CC3)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5438255
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Drugabsorption; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4525224
- Molecule type: Unknown
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PITPNB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol transfer protein beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1131.37; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin synthesis after 1 hr
- Assay organism: Mus musculus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O)CO
- Properties:
- ChEMBL ID: CHEMBL4239110
- Molecule type: Small molecule
- Molecular weight: 356.37
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.31

## 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: CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
- Properties:
- ChEMBL ID: CHEMBL465880
- Preferred name: MORACHALCONE A
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium falciparum infected in human RBC assessed as abnormal schizonts at 200 nM after 48 hrs by Giemsa staining based microscopy
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)NCCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1796696
- Molecule type: Small molecule
- Molecular weight: 1988.42
- Heavy atoms: 141
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 24
- TPSA: 778.24
- LogP: -5.72
- Rotatable bonds: 63
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1796694
- Molecule type: Small molecule
- Molecular weight: 1562.93
- Heavy atoms: 110
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 20
- TPSA: 654.84
- LogP: -5.93
- Rotatable bonds: 52
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human YY-8103 cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: YY-8103
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3nc(NCc4cccnc4N(C)S(C)(=O)=O)c4c(F)c[nH]c4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4847194
- Molecule type: Unknown
- Molecular weight: 539.64
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 122.38
- LogP: 3
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2390; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cc(F)c12)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4846273
- Molecule type: Unknown
- Molecular weight: 496.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 145
- LogP: 2.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 homodimer signaling pathway in human spiked CD34 +ve cells of whole blood assessed as reduction in EPO induced STAT5 phosphorylation preincubated for 45 mins followed by EPO addition and measured measured after 15 mins by FACS assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4580985
- Molecule type: Unknown
- Molecular weight: 371.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.18
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6285; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4458435
- Molecule type: Unknown
- Molecular weight: 389.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.18
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human factor 2a by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL539993
- Molecule type: Small molecule
- Molecular weight: 569.56
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 185.91
- LogP: 1.79
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL554825
- Molecule type: Small molecule
- Molecular weight: 738.77
- Heavy atoms: 50
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 246.07
- LogP: 1.8
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.48