jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Neisseria gonorrhoeae ATCC 49226 by broth microdilution assay
- Assay organism: Neisseria gonorrhoeae
- Target name: Neisseria gonorrhoeae
- Target type: ORGANISM
- Target organism: Neisseria gonorrhoeae

## Reference Molecule A
- Canonical SMILES: Cc1c(O)c2c(c(C)c1CCO)C[C@](C)(CO)C2
- Properties:
- ChEMBL ID: CHEMBL1079643
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## 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: Cc1c(O)c2c(c(C)c1CCO)C[C@@](C)(CO)C2
- Properties:
- ChEMBL ID: CHEMBL1081055
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against Gamma-aminobutyric acid A (GABA-A) receptor
- Assay organism: Rattus norvegicus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1noc2c1CCNC2
- Properties:
- ChEMBL ID: CHEMBL312443
- Preferred name: GABOXADOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 140.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 0.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: NCc1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL273481
- Preferred name: MUSCIMOL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 114.1
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse NIH/3T3 cells at 50 uM after 8 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: OCc1ccc(-c2ccc(O)cc2O)c(C(O)(c2ccc(O)cc2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3394771
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 141.61
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.12

## 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: O=C1C=CC(=C(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1
- Properties:
- ChEMBL ID: CHEMBL3394769
- Molecule type: Small molecule
- Molecular weight: 512.56
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 5.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant full length human His-tagged ABL1 expressed in baculovirus expression system using tyrosine-2 peptide as substrate at 10 uM incubated for 60 mins in presence of ATP by Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(CSc2ncnc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4754930
- Molecule type: Unknown
- Molecular weight: 276.75
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## 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: Brc1ccccc1CSc1ncnc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL4776788
- Molecule type: Unknown
- Molecular weight: 321.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human adrenergic beta2 receptor
- Assay organism: Homo sapiens
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL27
- Preferred name: PROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.79; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL776
- Preferred name: METAPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
- Properties:
- ChEMBL ID: CHEMBL184407
- Molecule type: Small molecule
- Molecular weight: 549.7
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 137.59
- LogP: 3.62
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL442225
- Molecule type: Small molecule
- Molecular weight: 542.68
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 154.38
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 1A9 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 1A9
- Target name: 1A9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL485808
- Preferred name: JANERIN
- Molecule type: Small molecule
- Molecular weight: 362.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.59
- LogP: 0.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.32

## 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 IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CI)CC(=C)[C@@H]1C[C@H](O)[C@]3(CO3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL487197
- Molecule type: Small molecule
- Molecular weight: 490.29
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.59
- LogP: 0.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of geldanamycin bound sepharose from HSP90 after 5 mins by affinity chromatography analysis
- Target name: Heat shock protein HSP 90-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL301982
- Preferred name: CELASTROL
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## 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(O)CCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
- Properties:
- ChEMBL ID: CHEMBL1652179
- Molecule type: Small molecule
- Molecular weight: 417.21
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SARS-CoV2 PLpro cleavage activity using 2Ub-K48 as substrate incubated overnight by SYPRO Ruby staining based SDS-PAGE analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL549695
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.71

## 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: Cc1ccc(-c2noc(C(C)c3cccc(Oc4ccccc4)c3)n2)cc1NCc1ccc(C(=O)O)s1
- Properties:
- ChEMBL ID: CHEMBL5558891
- Molecular weight: 511.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.48
- LogP: 7.36
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of amino acid transport system xc-
- Target name: Cystine/glutamate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](COS(=O)(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL28885
- Molecule type: Small molecule
- Molecular weight: 185.16
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.92
- LogP: -1.78
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL279956
- Preferred name: QUISQUALATE
- Molecule type: Small molecule
- Molecular weight: 189.13
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.32
- LogP: -2.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as increase in extra cellular LDH at 2.5 to 5 uM incubated for 30 hrs by spectrophotometric based LDH 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: C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4438977
- Molecule type: Unknown
- Molecular weight: 332.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.5
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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: S=c1[nH]nc(CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4563390
- Molecule type: Unknown
- Molecular weight: 481.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.11
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## 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 voltage-gated calcium channel Cav-mediated late-sustained current in Periplaneta americana (American cockroach) DUM neurons assessed as measured at holding potential -80 mV depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
- Assay organism: Periplaneta americana
- Target name: Voltage-dependent calcium channel alpha-1 subunit
- Target type: SINGLE PROTEIN
- Target organism: Blattella germanica

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2272094
- Molecule type: Protein
- Molecular weight: 3629.3
- Heavy atoms: 249
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 52
- TPSA: 1403.26
- LogP: -7.44
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL2272096
- Molecule type: Protein
- Molecular weight: 3630.36
- Heavy atoms: 248
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 52
- TPSA: 1407.63
- LogP: -8.8
- Rotatable bonds: 69
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
- Assay cell type: HEK293
- Target name: NADPH oxidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(O)c(O)c1)C(=O)N/N=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1243096
- Molecule type: Small molecule
- Molecular weight: 358.31
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 163.84
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1160; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1243095
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of latent HIV1 NL4-3-Luc expression in human naive CD4+ T cells treated 7 days post-infection measured after 48 hrs by luminescence plate reader analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: T-cell
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343448
- Preferred name: ROMIDEPSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 540.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL559732
- Molecule type: Small molecule
- Molecular weight: 382.8
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.29
- LogP: 1.65
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.6