jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
- Assay organism: Mus musculus
- Assay tissue: Cerebellum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
- Properties:
- ChEMBL ID: CHEMBL2387740
- Molecule type: Small molecule
- Molecular weight: 580.13
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.34
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(Cc2ccccc2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
- Properties:
- ChEMBL ID: CHEMBL3215911
- Molecule type: Small molecule
- Molecular weight: 636.62
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.27
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H661 cells measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H661
- Target name: NCI-H661
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2103849
- Preferred name: UDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 516.67
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.21
- LogP: 2.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.4

## 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 98800; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1963681
- Preferred name: AVANAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 483.96
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 125.39
- LogP: 2.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania donovani
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(NCCc2cccc(Cl)c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL472855
- Molecule type: Small molecule
- Molecular weight: 359.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(N2CCCC2c2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL514648
- Molecule type: Small molecule
- Molecular weight: 350.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.91
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase PAK 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4560589
- Preferred name: MLi-2-NC
- Molecule type: Unknown
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.3
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

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

## Reference Molecule A Other ChEMBL Evidence
- type % Control; relation =; value 90; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4780458
- Molecule type: Unknown
- Molecular weight: 457.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.02
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in pooled rat liver microsomes assessed as O-demethylation mediated metabolite formation at 40 uM measured upto 60 mins in the presence of NADPH by HPLC(UV) analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5400232
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected 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; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5425252
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4290616
- Molecule type: Small molecule
- Molecular weight: 462.64
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 61.6
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4087968
- Molecule type: Small molecule
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4206981
- Molecule type: Small molecule
- Molecular weight: 798.04
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 232.29
- LogP: 2.43
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 656; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4203162
- Molecule type: Small molecule
- Molecular weight: 827.08
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 258.31
- LogP: 1.76
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4443407
- Molecule type: Unknown
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4442303
- Molecule type: Unknown
- Molecular weight: 436.25
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in Candida albicans SC5314 assessed as accumulation of cells in G0/G1 phase at 16 ug/ml incubated fro 18 hrs by PI staining based flow cytometry method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C1CN=C(c2ccccc2Br)c2cc(F)ccc2N1CCCn1nnc(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5172984
- Molecular weight: 553.82
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.27
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.33

## 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=C1CN=C(c2ccccc2Br)c2cc(F)ccc2N1CCCn1nnc(-c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5180267
- Molecular weight: 553.82
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.27
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9/cyclin T1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL5573310
- Molecular weight: 854.02
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 211.6
- LogP: 3.82
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O=C(NC1CCNCC1)c1c[nH]cc1NC(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5563573
- Molecular weight: 381.26
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 86.02
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNFalpha/IL-1beta-induced NFkB p65 translocation from cytosol to nucleus in mouse MIN6 cells at 50 uM after 30 mins by immunofluorescence based high content imaging analysis
- Assay organism: Mus musculus
- Assay cell type: MIN6
- Target name: Transcription factor p65
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL507998
- Preferred name: HELICHRYSETIN
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.71
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## 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: COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4440378
- Molecule type: Unknown
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## 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: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4639878
- Molecule type: Unknown
- Molecular weight: 242.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4635134
- Preferred name: GSK620
- Molecule type: Unknown
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.2
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 protease by fluorometric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3627875
- Molecule type: Small molecule
- Molecular weight: 667.83
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 145.71
- LogP: 2.97
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 10.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2-NTCP12 cells assessed as reduction in viral DNA measured after 7 days by q-PCR assay
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2-NTCP12
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc(O)c(=O)c(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL3357546
- Molecule type: Small molecule
- Molecular weight: 194.19
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 0.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1c(O)c2cc(Br)cnc2n(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL5437014
- Molecular weight: 271.07
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.35
- LogP: 1.41
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Atrial natriuretic peptide receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)N[C@H]1C[C@H](C(=O)N[C@H]2CC[C@H](Nc3nc(N[C@H](C)CO)nc4ccc(-c5ccccc5)cc34)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL4218032
- Molecule type: Small molecule
- Molecular weight: 530.72
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 111.2
- LogP: 4.71
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4212125
- Molecule type: Small molecule
- Molecular weight: 494.62
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.2
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.13