jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc([C@H]2N=CN[C@H]2c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL193280
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.09
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3470; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCC3)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL192756
- Molecule type: Small molecule
- Molecular weight: 420.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.09
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on diabetic complication pathway in 8 day differentiated human SGBS cells assessed as downregulation of AGE-RAGE signalling genes at 25 uM incubated for 8 days by Illumina sequencing method
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451056
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## 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: CCCCCCCC(=O)/C=C/CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4522023
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vaccinia virus infected in african green monkey Vero76 cells after 3 days by plaque reduction assay
- Assay organism: Vaccinia virus
- Assay cell type: Vero 76
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: CC(C)C12C=CC(C)(CC1)C1C(=O)N(N3CCCCS/C3=N\c3ccc(I)cc3)C(=O)C12
- Properties:
- ChEMBL ID: CHEMBL576638
- Molecule type: Small molecule
- Molecular weight: 563.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 5.64
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.27

## 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: CC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(I)cc3)C(=O)C21
- Properties:
- ChEMBL ID: CHEMBL565576
- Molecule type: Small molecule
- Molecular weight: 563.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4B
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\SC(=N)NC2=O)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL270597
- Preferred name: PSEUDOTHIOHYDANTOIN
- Molecule type: Small molecule
- Molecular weight: 318.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.41
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL270634
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.56
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473792
- Molecule type: Unknown
- Molecular weight: 322.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89153; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4442548
- Molecule type: Unknown
- Molecular weight: 324.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: STE20/SPS1-related proline-alanine-rich protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MKN45 cells
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCc3cccc(Nc4ccc(F)c(F)c4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3325997
- Molecule type: Small molecule
- Molecular weight: 416.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 726; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCc3cccc(Nc4ccc(C#N)cc4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3325999
- Molecule type: Small molecule
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.43
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in mouse vas deferens
- Target name: Prostaglandin-H2 D-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL273606
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 3.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOC(O)C1
- Properties:
- ChEMBL ID: CHEMBL12566
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.7
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCC[C@@H]1c1ccco1.[I-]
- Properties:
- ChEMBL ID: CHEMBL527880
- Molecule type: Small molecule
- Molecular weight: 293.15
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: -0.81
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23442.29; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Cc1ccc([C@H]2CCC[N+]2(C)C)o1.[I-]
- Properties:
- ChEMBL ID: CHEMBL553434
- Molecule type: Small molecule
- Molecular weight: 307.17
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: -0.5
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PC3 cells after 72 hrs by MTT 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: COc1cc2c(Nc3ccc(O)cc3)ncnc2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL426907
- Molecule type: Small molecule
- Molecular weight: 327.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 85.73
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc2c(Nc3ccc(Cl)cc3)ncnc2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL228572
- Molecule type: Small molecule
- Molecular weight: 345.79
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.5
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Self-aggregation activity of the compound using 8-(Phenylamino)-1-naphthalenesulfonic acid as fluorescent probe at 300 uM by fluorescence assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3605851
- Molecule type: Small molecule
- Molecular weight: 1521.03
- Heavy atoms: 107
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 18
- TPSA: 653.96
- LogP: -1.22
- Rotatable bonds: 64
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.02

## 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: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3605860
- Molecule type: Small molecule
- Molecular weight: 1436.87
- Heavy atoms: 101
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 18
- TPSA: 653.96
- LogP: -3.27
- Rotatable bonds: 62
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 GloSensor cells transfected with Galphai1 coupled with alpha-2 adrenoceptor assessed as effect on cell viability at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)NC(Nc2nc(-c3ccccc3)c3ccccc3n2)=N1
- Properties:
- ChEMBL ID: CHEMBL3286512
- Molecule type: Small molecule
- Molecular weight: 343.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.2
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1652422
- Molecule type: Small molecule
- Molecular weight: 309.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.53
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP4 assessed as hydrolytic reaction of Ala-Pro-AMC
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(=O)O)cc3)c2C1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1683992
- Molecule type: Small molecule
- Molecular weight: 495.89
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.34
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.78; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: Cl.N#Cc1ccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1683987
- Molecule type: Small molecule
- Molecular weight: 476.89
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.83
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cloned Carbonic anhydrase I
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL158827
- Molecule type: Small molecule
- Molecular weight: 399.25
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.4
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1nnc(NCc2cc(=O)oc3cc(Cl)ccc23)s1
- Properties:
- ChEMBL ID: CHEMBL161560
- Molecule type: Small molecule
- Molecular weight: 372.81
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.18
- LogP: 1.56
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4552057
- Molecule type: Unknown
- Molecular weight: 439.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.42
- LogP: 2.37
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.96