jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Vicia faba assessed as inhibition of 1 mM of [3H]sucrose uptake in leaf at 1 mM after 1 hr by liquid scintillation counting analysis relative to untreated control
- Assay organism: Vicia faba
- Target name: Vicia faba
- Target type: ORGANISM
- Target organism: Vicia faba

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)NCCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2253496
- Preferred name: L-LYSINE-2-METHYL-4-CHLOROROPHENOXYACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 328.8
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 1.73
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@@H](CCCCNC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2253497
- Preferred name: L-LYSINE-4-NITROPHENOXYACETICACID
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 144.79
- LogP: 0.67
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.33

## 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 His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2338356
- Molecule type: Small molecule
- Molecular weight: 328.2
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 146.93
- LogP: -1.05
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2338370
- Molecule type: Small molecule
- Molecular weight: 284.14
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 126.7
- LogP: -1.16
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by fluorescence 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: COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL3741545
- Molecule type: Small molecule
- Molecular weight: 432.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.81
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3742347
- Molecule type: Small molecule
- Molecular weight: 375.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.39
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug activation assessed as enzyme-mediated compound dephosphorylation in presence of calf intestine mucosa alkaline phosphatase P79390 at pH 7.4 by HPLC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158591
- Molecule type: Small molecule
- Molecular weight: 806.3
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 9.02
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.04

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCS)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158592
- Molecule type: Small molecule
- Molecular weight: 718.13
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 176.85
- LogP: 6.77
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nucleoside diphosphate kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7651.77; units nM; pChEMBL 5.12

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-TC6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL181
- Preferred name: DIAZOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.68
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 1.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22980; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=S1(=O)NC(NCc2ccccc2)=Nc2cc(Cl)sc21
- Properties:
- ChEMBL ID: CHEMBL378871
- Molecule type: Small molecule
- Molecular weight: 327.82
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.56
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of amylase secretion in isolated rat pancreatic acini
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL14153
- Preferred name: PD-170292
- Molecule type: Small molecule
- Molecular weight: 671.84
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 161.65
- LogP: 6.28
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCCNC(=O)Nc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL278780
- Molecule type: Small molecule
- Molecular weight: 767.37
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 153.45
- LogP: 7.12
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity against heat induced nociception in Swiss albino mouse assessed as increase in latency at 100 mg/kg, po measured 60 mins post compound dose by hot plate method relative to pretreatment level
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Brc1ccc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1277263
- Molecule type: Small molecule
- Molecular weight: 445.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## 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: CC1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1276816
- Molecule type: Small molecule
- Molecular weight: 337.85
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.02
- LogP: 5.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in rat plasma by fluorescence assay
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)CN1)N1CCSC1
- Properties:
- ChEMBL ID: CHEMBL399610
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.85
- LogP: 0.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL241464
- Molecule type: Small molecule
- Molecular weight: 372.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.5
- LogP: 0.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Thyroid hormone receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL183565
- Molecule type: Small molecule
- Molecular weight: 460.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.42
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL183050
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.42
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Vasorelaxant activity in Sprague-Dawley rat thoracic aorta with intact endothelium assessed as Ca2+-induced contraction after 20 mins in absence of alkaline phosphatase
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(OP(=O)([O-])[O-])c(-c2ccccc2)oc2ccccc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3219848
- Molecule type: Small molecule
- Molecular weight: 362.19
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.63
- LogP: -4.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## 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: O=c1c(OP(=O)([O-])[O-])c(-c2ccc(O)cc2)oc2ccccc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3219850
- Molecule type: Small molecule
- Molecular weight: 378.18
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.86
- LogP: -4.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4566962
- Molecule type: Unknown
- Molecular weight: 404.82
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.56
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## 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: COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL507159
- Molecule type: Small molecule
- Molecular weight: 359.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL14868
- Molecule type: Small molecule
- Molecular weight: 471.69
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.8
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL15056
- Molecule type: Small molecule
- Molecular weight: 443.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 9.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of dauer formation in Caenorhabditis elegans Bristol osm-9(ky10) mutant at 20 degC
- Assay organism: Caenorhabditis elegans
- Target name: Caenorhabditis elegans
- Target type: ORGANISM
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL541475
- Preferred name: DAUMONE
- Molecule type: Small molecule
- Molecular weight: 276.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.22
- LogP: 0.89
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1221889
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.22
- LogP: 1.45
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CL1-5 cells after 72 hrs by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: CL1-5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12
- Properties:
- ChEMBL ID: CHEMBL474256
- Molecule type: Small molecule
- Molecular weight: 573.52
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 8.64
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10588; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)Nc1cc(COC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL499940
- Molecule type: Small molecule
- Molecular weight: 660.6
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.82
- LogP: 9.12
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.18