jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Thermal stability of compound assessed as compound degradation at -80 to -20 degC measured after 15 months by HPLC-ELSD analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCC(C)C(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
- Properties:
- ChEMBL ID: CHEMBL1549418
- Molecule type: Small molecule
- Molecular weight: 334.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1417148
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in CFA-induced paw inflammation Wistar rat model assessed as increase in paw withdrawal latency at 10 mg/kg, iv administered at 24 hrs post CFA injection measured at 30 mins post compound administration
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.CC(C)C(N)C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4165522
- Molecule type: Small molecule
- Molecular weight: 537.45
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 138.95
- LogP: 3.52
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## 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: Br.CC(C)C(N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4168947
- Molecule type: Small molecule
- Molecular weight: 634.57
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 159.26
- LogP: 3.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-361 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-361
- Target name: MDA-MB-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1710; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4284138
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(OC(C)C)cc2oc(-c3csc4ccccc34)c(OC(=O)c3ccccc3)c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL4871395
- Molecule type: Unknown
- Molecular weight: 502.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.2
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1c(OC(C)C)cc2oc(-c3csc4ccccc34)c(OC)c(=O)c2c1OC(C)C
- Properties:
- ChEMBL ID: CHEMBL4867125
- Molecule type: Unknown
- Molecular weight: 454.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 67.13
- LogP: 6.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2sc(NCc3ccccc3)nc2-c2ccc3ncnn3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2088221
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## 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 8820; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2nc(NCc3cccc(F)c3)sc2-c2ccc3ncnn3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2087966
- Molecule type: Small molecule
- Molecular weight: 416.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial morphological changes in human HCT-116 cells assessed as short circular-shaped mitochondria measured after 6 hrs by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)Nc1cc2c([nH]c3ccccc32)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL5193671
- Molecular weight: 342.35
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.65
- LogP: 4.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## 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: CCOC(=O)c1c(O)c(NC(=O)OC(C)(C)C)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5172653
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.65
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## 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: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent GABA transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL75035
- Molecule type: Small molecule
- Molecular weight: 505.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 4.82
- Rotatable bonds: 11
- 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 = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85113.8; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4852705
- Molecule type: Unknown
- Molecular weight: 471.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]methyllycaconitine form alpha7 nAchR in rat hippocampal membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ncccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2179855
- Molecule type: Small molecule
- Molecular weight: 356.86
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2179845
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.46
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells at 10 uM incubated for 36 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1cc(C=C2c3cccnc3-c3ncccc32)c(-c2ccc(Br)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4467734
- Molecule type: Unknown
- Molecular weight: 486.42
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Brc1ccc(-c2n[nH]cc2C=C2c3cccnc3-c3ncccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4446456
- Molecule type: Unknown
- Molecular weight: 401.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against human Norovirus
- Assay organism: Norovirus
- Target name: Norovirus
- Target type: ORGANISM
- Target organism: Norovirus

## Reference Molecule A
- Canonical SMILES: C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL223482
- Molecule type: Small molecule
- Molecular weight: 259.24
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 72 hrs
- Assay organism: Mus musculus
- Target name: 2-Hydroxyacid oxidase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccco2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4237565
- Molecule type: Small molecule
- Molecular weight: 204.18
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
- Properties:
- ChEMBL ID: CHEMBL4247590
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [N-methyl-3H]GR-113808 from human 5HT4 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL76370
- Preferred name: TEGASEROD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 85.29
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against IPECJ2 cells assessed as cell death after 18 to 24 hrs by MTT assay
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4470551
- Molecule type: Unknown
- Molecular weight: 3178.31
- Heavy atoms: 225
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 36
- TPSA: 975.42
- LogP: 3.98
- Rotatable bonds: 104
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24410; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412927
- Preferred name: MELITTIN
- Molecule type: Protein
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.08
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC2 after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)NCCCC(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3086767
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 1.87
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.11; units nM; pChEMBL 9.95
- type IC50; relation =; value 0.12; units nM; pChEMBL 9.92

## 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: 0.29

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania donovani promastigotes
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(/C=C/[C@]23C=C[C@@]4(OO2)C(C)(C)CC[C@@H](O)[C@]4(C)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4799427
- Molecule type: Unknown
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.29