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: Downregulation of CARM1 protein expression in human MCF7 cells at 25 nM incubated for 4 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccc(OCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)CC7)CC6)CC5)cc4)c3)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5429673
- Molecular weight: 1280.69
- Heavy atoms: 92
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 205.79
- LogP: 7.72
- Rotatable bonds: 24
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## 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: CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccc(OCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)CC7)CC6)CC5)cc4)c3)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5434536
- Molecular weight: 1279.71
- Heavy atoms: 92
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 208.59
- LogP: 7.29
- Rotatable bonds: 24
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL224318
- Molecule type: Small molecule
- Molecular weight: 186.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL475730
- Molecule type: Small molecule
- Molecular weight: 214.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: Bortezomib-resistant ANBL6 cell
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1421
- Preferred name: DASATINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 488.02
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 106.51
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE5
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL281087
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.73
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.94; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL277692
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.96
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FGF19 induced FGFR4 signalling in human Huh-7 cells assessed as inhibition of FRS2alpha phosphorylation at Y436 residue at 30 nM incubated for 1 hr followed by FGF19 stimulation for 10 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4068896
- Molecule type: Small molecule
- Molecular weight: 509.39
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.37
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5193819
- Molecular weight: 596.47
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.81
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against Sunitinib-resistant human MOLM-13 cells incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3301622
- Preferred name: GILTERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 121.11
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10917.3; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Akt phosphorylation in human HBL cells at 0.1 to 10 uM after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HBL
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1nc(Oc2c(F)c(F)c(F)c(F)c2F)nc(N2CCCc3ccccc3C2)n1
- Properties:
- ChEMBL ID: CHEMBL4290771
- Molecule type: Small molecule
- Molecular weight: 494.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.41
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.3

## 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: Fc1cccc(CNc2nc(Oc3c(F)c(F)c(F)c(F)c3F)nc(N3CCC(N4CCCCC4)CC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4289020
- Molecule type: Small molecule
- Molecular weight: 552.52
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.41
- LogP: 5.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Diuretic activity in po dosed albino Wistar-TNO rat measured after chronic administration
- Assay organism: Rattus norvegicus
- Assay tissue: Urine
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOCC1COc2c(cc3[nH]cc(C(=O)O)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL3275813
- Molecule type: Small molecule
- Molecular weight: 339.73
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.85
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## 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: CCOCC1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL2104710
- Preferred name: QUINCARBATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 367.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.85
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5075646
- Molecule type: Unknown
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.45
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5093633
- Molecule type: Unknown
- Molecular weight: 348.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
- Assay organism: Danio rerio
- Target name: Ion channel NompC
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
- Properties:
- ChEMBL ID: CHEMBL1319618
- Molecule type: Small molecule
- Molecular weight: 402.04
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11300; units nM; pChEMBL 4.95; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1449689
- Molecule type: Small molecule
- Molecular weight: 365.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 30
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(NC(=O)CC2CCN(C#N)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL4563793
- Molecule type: Unknown
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.81
- LogP: 1.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CN(Cc1cc(C(F)(F)F)ccc1F)C(=O)C=C1CCN(C#N)C1
- Properties:
- ChEMBL ID: CHEMBL4461480
- Molecule type: Unknown
- Molecular weight: 341.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.34
- LogP: 2.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Molecular glue activity at CRBN/MDM2/p53 in human RS4-11 cells assessed as induction of p53 degradation at 10 to 100 nM measured after 6 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: Protein cereblon/Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4876093
- Molecule type: Unknown
- Molecular weight: 846.3
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 157.98
- LogP: 6.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## 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: CC(C)(C)NC(=O)C(c1c(C(=O)NCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4847075
- Molecule type: Unknown
- Molecular weight: 789.21
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 160.78
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 1,10-phenanthrolin-induced HIF1 activation in human T47D cells expressing pGL3 construct after 16 hrs by cell-based luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
- Properties:
- ChEMBL ID: CHEMBL511810
- Preferred name: ISOMAMMEISIN
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3730; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL1689177
- Molecule type: Small molecule
- Molecular weight: 400.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 5.67
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human immunodeficiency virus type 1 Gag protein
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4594438
- Preferred name: LENACAPAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 968.3
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 157.94
- LogP: 7.66
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## 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 Kd; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5641856
- Molecular weight: 976.34
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 157.94
- LogP: 7.9
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U-87 cells by 50%
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCO/N=C(\c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL318311
- Molecule type: Small molecule
- Molecular weight: 562.63
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.31
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/OC(C)C)c3ccc(Br)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL109008
- Molecule type: Small molecule
- Molecular weight: 554.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.14
- LogP: 6.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.77