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 sheep brain tubulin polymerization after 15 mins by turbidimetry
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL18351
- Molecule type: Small molecule
- Molecular weight: 404.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.82
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL1094282
- Molecule type: Small molecule
- Molecular weight: 390.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 127.82
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(C/C=C\c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL64019
- Molecule type: Small molecule
- Molecular weight: 321.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.88

## 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 Ki; relation =; value 298; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C2CCCC(O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL444048
- Molecule type: Small molecule
- Molecular weight: 379.54
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human Kv7.5 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Potassium voltage-gated channel subfamily KQT member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4545892
- Molecule type: Unknown
- Molecular weight: 402.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4457044
- Molecule type: Unknown
- Molecular weight: 388.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 6.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as appearance of loosely arranged cells at 100 to 800 ug/ml after 24 hrs by inverted phase contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL3747579
- Molecule type: Small molecule
- Molecular weight: 687.78
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 159.52
- LogP: 1.22
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.27

## 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: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2062827
- Molecule type: Small molecule
- Molecular weight: 629.75
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.22
- LogP: 1.68
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immuno-adjuvant activity in BALB/c mouse assessed as increase in CD19+ B cells in spleen at 50 ug, sc administered on day 0, 14 and 28 and measured at week 6 post immunization by flow cytometry analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(COC(=O)CCCCCCCCCCNC(=O)[C@H]2O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL5183296
- Molecular weight: 1993.2
- Heavy atoms: 139
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 43
- TPSA: 671.28
- LogP: -3.84
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)NCCCCCCCCCCC(=O)OCc3cccc([N+](=O)[O-])c3)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5191402
- Molecular weight: 2008.17
- Heavy atoms: 140
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 44
- TPSA: 705.19
- LogP: -3.94
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H]3CCC[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL234639
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18.9; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL315475
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 6.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 9.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RPMI8226 cells after 48 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL561240
- Preferred name: ANTIPROTEALIDE
- Molecule type: Small molecule
- Molecular weight: 275.73
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 0.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66
- type IC50; relation =; value 283; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
- Properties:
- ChEMBL ID: CHEMBL371405
- Preferred name: MARIZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 313.78
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HCV NS4B protease by quantitative PCR analysis
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N1CCC2(CCCN(c3ncc(-c4ccccc4)c(-c4ccc(Cl)cc4)n3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL3753130
- Molecule type: Small molecule
- Molecular weight: 523.08
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 6.99
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 45.8; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N1CCC2(CCCN(c3ncc(Br)c(-c4ccc(Cl)cc4)n3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL3754084
- Molecule type: Small molecule
- Molecular weight: 525.88
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 6.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubated for 72 hrs by MTT 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: O=C1C2=C(C(=O)c3ccccc31)C(c1ccco1)c1sc(=O)[nH]c1S2
- Properties:
- ChEMBL ID: CHEMBL5437992
- Molecular weight: 367.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.14
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## 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 29020; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C1C2=C(C(=O)c3c(O)cccc31)C(c1cc(Cl)ccc1O)c1sc(=O)[nH]c1S2
- Properties:
- ChEMBL ID: CHEMBL5399784
- Molecular weight: 443.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.46
- LogP: 4.07
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in anesthetized New Zealand White rabbit heart assessed as ventricular tachycardia and ventricular fibrillation at 30 uM after 20 mins
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Heart
- Target name: Heart
- Target type: TISSUE
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2387446
- Molecule type: Small molecule
- Molecular weight: 611.18
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.5
- LogP: 2.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## 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: CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2387557
- Molecule type: Small molecule
- Molecular weight: 636.12
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 186.39
- LogP: 3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hemolytic activity in human RBC after 1 hr by microplate reader method
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4464725
- Molecule type: Unknown
- Molecular weight: 1413.82
- Heavy atoms: 103
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 409.07
- LogP: 5.21
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## 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 EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4537460
- Molecule type: Unknown
- Molecular weight: 1385.77
- Heavy atoms: 101
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 409.07
- LogP: 4.43
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for protein kinase C alpha
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC(=O)O[C@@H](CO)C1C/C(=C/CC(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL439594
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.93
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 499; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CCCCCCCC/C=C1/CC([C@H](CO)OC(=O)CC(C)C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL110213
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.93
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caco2 cells assessed as decrease in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4298697
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## 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 IC50; relation =; value 23400; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1N)CC/C=C(\C)CC/C=C(\C)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3909104
- Molecule type: Small molecule
- Molecular weight: 467.65
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 7.5
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL13470
- Preferred name: SNC-80
- Molecule type: Small molecule
- Molecular weight: 449.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.57; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL321092
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP9 by fluorometric assay
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(OC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1090035
- Molecule type: Small molecule
- Molecular weight: 360.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 1.56
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1090284
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 1.87
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.14