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 human ERG assessed as [3H]astemizole binding activity
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL2315936
- Molecule type: Small molecule
- Molecular weight: 508.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.94
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2315939
- Molecule type: Small molecule
- Molecular weight: 573.56
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 90.38
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL68021
- Molecule type: Small molecule
- Molecular weight: 455.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.55
- LogP: 3.02
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## 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: Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL67534
- Molecule type: Small molecule
- Molecular weight: 476.99
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.57
- LogP: 2.69
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ability to inhibit forskolin-stimulated synthesis of cyclic adenosine monophosphate
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(Cl)c1NC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL134
- Preferred name: CLONIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.1
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 54.95; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)CCCC2NC1=NCCO1
- Properties:
- ChEMBL ID: CHEMBL75030
- Molecule type: Small molecule
- Molecular weight: 216.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human fibrosarcoma cell line (HT1080) using CV coloration
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL38175
- Molecule type: Small molecule
- Molecular weight: 366.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 134.89
- LogP: 0.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17700; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)[C@@H]1N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)[C@H]2S(=O)(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL285025
- Molecule type: Small molecule
- Molecular weight: 422.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 123.89
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL260130
- Molecule type: Small molecule
- Molecular weight: 302.5
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.95
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.62

## 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 Ki; relation =; value 645; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL261494
- Molecule type: Small molecule
- Molecular weight: 274.45
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Arachidonate 5-lipoxygenase-activating protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417531
- Molecule type: Small molecule
- Molecular weight: 445.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.77
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL21333
- Preferred name: PRANLUKAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 481.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123
- LogP: 4.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 21670.1; units nM; pChEMBL 4.66; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1200468
- Preferred name: MALATHION
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 330.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.06
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Megakaryocyte-associated tyrosine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL509032
- Preferred name: TAE-684
- Molecule type: Small molecule
- Molecular weight: 614.22
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 102.93
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@H](O)[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL226604
- Preferred name: CLAVAMINOL A
- Molecule type: Small molecule
- Molecular weight: 201.35
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 2.84
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15400; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
- Assay cell type: Pituitary gland cell
- Target name: Lutropin-choriogonadotropic hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2369784
- Molecule type: Small molecule
- Molecular weight: 946.16
- Heavy atoms: 68
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 315.56
- LogP: 0.74
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 194.98; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2369794
- Molecule type: Small molecule
- Molecular weight: 961.18
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 341.58
- LogP: -0.32
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA100 at 1.5 to 50000 ug/plate in presence of rat liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4576339
- Molecule type: Unknown
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.31
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

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

## Query Molecule B
- Canonical SMILES: CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4434885
- Molecule type: Unknown
- Molecular weight: 421.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.31
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
- Assay tissue: Liver
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL82947
- Molecule type: Small molecule
- Molecular weight: 650.72
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 217.35
- LogP: 2.54
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C(=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL313507
- Molecule type: Small molecule
- Molecular weight: 650.72
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 214.19
- LogP: 2.82
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium containing 4 mM K+ and 500 uM IPTG by measuring cell growth after 18 hrs by plate reader
- Assay organism: Homo sapiens
- Target name: Gap junction beta-2 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4790312
- Molecule type: Unknown
- Molecular weight: 574.63
- Heavy atoms: 40
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 271.61
- LogP: -4.9
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49400; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COc4ccc(Cl)cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4776897
- Molecule type: Unknown
- Molecular weight: 595.05
- Heavy atoms: 40
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 271.61
- LogP: -4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
- Assay organism: Homo sapiens
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC(N)=N[C@H]2CCCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL365804
- Molecule type: Small molecule
- Molecular weight: 166.27
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: C[C@H]1CC(N)=N[C@H]2CCC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL433589
- Molecule type: Small molecule
- Molecular weight: 152.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 1.55
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2313433
- Molecule type: Small molecule
- Molecular weight: 606.6
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 4.89
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC/C=C(\C)CCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2313432
- Molecule type: Small molecule
- Molecular weight: 538.48
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.68