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: Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1O/C(=C\Cn2cc(Cc3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3297994
- Molecule type: Small molecule
- Molecular weight: 479.54
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 4.95
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29200; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(O)(CCn2cc(-c3ccccc3)nn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3298074
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 0.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Ig-tagged human PD1/His-tagged human PDL1 interaction incubated for 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2Br)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4099869
- Molecule type: Small molecule
- Molecular weight: 494.43
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 6.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 146; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4089730
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing Tel-IGF-1R assessed as cell growth inhibition measured after 72 hrs by Alamar Blue assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3681; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4080062
- Preferred name: BFH-772
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 439.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in high-fat diet induced nonalcoholic steatohepatitis C57BL/6 mouse assessed as reduction in body weight at 80 mg/kg, po administered for 1 month
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COCCn1cnc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5418941
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: COCCn1c(=O)c2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc2n(CCN2CCCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5430559
- Molecular weight: 507.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.67
- LogP: 3.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells
- 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: COc1ccc2c(c1)c(/C=N\NC(=O)c1c[nH]c3ccccc13)cn2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1933941
- Molecule type: Small molecule
- Molecular weight: 456.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.41
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30300; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccc(F)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1933947
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.41
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4214894
- Molecule type: Small molecule
- Molecular weight: 486.02
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.05
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 294; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4218335
- Molecule type: Small molecule
- Molecular weight: 458.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.08
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of ABL1(Q252H)-nonphosphorylated
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4566600
- Preferred name: PPTN-NC
- Molecule type: Unknown
- Molecular weight: 489.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## 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 % Control; relation =; value 85; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
- Properties:
- ChEMBL ID: CHEMBL4165749
- Preferred name: BI 2545
- Molecule type: Small molecule
- Molecular weight: 527.43
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.21
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ACK1 in human OCI-AML3 cells harboring NRAS Q61L mutant assessed as reduction in AKT phosphorylation at S473 at 1 uM after 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Activated CDC42 kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL4213673
- Molecule type: Small molecule
- Molecular weight: 550.55
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.28
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4202685
- Molecule type: Small molecule
- Molecular weight: 673.7
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 126.9
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver SULT1A1-mediated oestradiol sulfonation incubated for 20 mins
- Assay organism: Rattus norvegicus
- Target name: Sulfotransferase 1A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL150
- Preferred name: KAEMPFEROL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-c2cncc(-c3nc4cc(C)cc(C)c4[nH]3)c2N2CCC(N)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4861425
- Molecule type: Unknown
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.83
- LogP: 5.45
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.01; units nM; pChEMBL 10.89

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL4750691
- Molecule type: Unknown
- Molecular weight: 521.04
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.17
- LogP: 5.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 9.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HDAC1 degradation in human MM1.S cells at 20 uM incubated for 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC2c3ccccc3-c3ccccc32)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5434895
- Molecular weight: 542.64
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 4.13
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## 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: O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5436873
- Molecular weight: 512.65
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 3.53
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sucrase in rat small intestine using sucrose as substrate after 40 mins by microplate reader analysis
- Assay organism: Rattus norvegicus
- Target name: Sucrase-isomaltase, intestinal
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3222198
- Molecule type: Small molecule
- Molecular weight: 261.32
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.02
- LogP: -1.1
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCCCCCC(=O)NO)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5594408
- Molecular weight: 601.75
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.87
- LogP: 5.5
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)NO)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5595512
- Molecular weight: 474.56
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.77
- LogP: 3.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(SCCCCCn3c4ccccc4c4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL50359
- Molecule type: Small molecule
- Molecular weight: 547.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.07
- LogP: 8.83
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55700; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4249325
- Molecule type: Small molecule
- Molecular weight: 395.57
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 6.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in rat assessed as suppression of carrageenan-induced nociception in right hind paw at 100 mg/kg, po measured after 1 hr
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL277474
- Preferred name: ANTIPYRINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 26.93
- LogP: 1.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## 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: Cc1cc(=O)n(-c2ccccc2)n1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1801748
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 26.93
- LogP: 2.7
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1