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: Antiproliferative activity against human GES1 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: GES1
- Target name: GES1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1C(=O)c1nccc3cc4c(cc13)OCO4)OCO2
- Properties:
- ChEMBL ID: CHEMBL5169562
- Molecular weight: 351.31
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.11
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Oc1c(Cc2nccc3cc4c(cc23)OCO4)ccc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL5193940
- Molecular weight: 323.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.04
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR phosphorylation in human A-431 cells at 1 uM incubated for 4 hr by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5438568
- Molecular weight: 501.83
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.2
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.23

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5440872
- Molecular weight: 470.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.58
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma brucei brucei
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1086434
- Molecule type: Small molecule
- Molecular weight: 813.91
- Heavy atoms: 58
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 313.19
- LogP: -2.6
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1086433
- Molecule type: Small molecule
- Molecular weight: 841.96
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 327.18
- LogP: -1.83
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD infected in human CEM/0 cells assessed as inhibition of virus-induced syncytia cell formation measured after 4 to 5 days by microscopic analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM/0
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(C(=O)CCCCCCCCCCCCCCCCC)cc2)OP(=O)(O)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4751622
- Molecule type: Unknown
- Molecular weight: 1193.34
- Heavy atoms: 81
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 245.28
- LogP: 16.7
- Rotatable bonds: 48
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.01

## 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 EC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL991
- Preferred name: STAVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on HSP70 protein level human SKBR3 cells at 5 to 15 nM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2398330
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.4
- LogP: 3.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## 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: COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL2398332
- Molecule type: Small molecule
- Molecular weight: 596.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.17
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CNC3)C2)cn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5409942
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)c3cnc[nH]3)C2)cn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5425663
- Molecular weight: 430.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 88.81
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Pim-2 kinase assay20 μL reactions were run in white 384 well polystyrene plates dotted with 0.8 μL compound/DMSO in the assay buffer (50 mM Tris, pH 7.5, 0.01% Tween-20, 5 mM mgCl2, 0.01% BSA, 5 mM DTT), containing 0.05 μM Fluorescein-labeled CREBtide peptide substrate (Invitrogen PV3508), 1 mM ATP, and 1 nM enzyme (Invitrogen PV3649) for 2 h at 25° C. Reactions were stopped by addition of 10 μL TR-FRET Dilution Buffer (Invitrogen PV3574) with 30 mM EDTA and 1.5 nM LanthaScreen Tb-CREB pSer133 antibody (Invitrogen PV3566). After 30 min. incubation at room temperature, plates were read on a PHERAstar FS plate reader (BMG Labtech).
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(-c4ccc(F)c5cccnc45)cnc23)C1
- Properties:
- ChEMBL ID: CHEMBL5925352
- Molecular weight: 523.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.79
- LogP: 6.61
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 752663

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCn5cnnc5C4)cnc23)C1
- Properties:
- ChEMBL ID: CHEMBL5993849
- Molecular weight: 500.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.85
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6000 nM CTAP
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL13470
- Preferred name: SNC-80
- Molecule type: Small molecule
- Molecular weight: 449.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 673; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL440765
- Preferred name: U-69593
- Molecule type: Small molecule
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HIV activity in Human peripheral blood mononuclear (PBM) cells
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)S2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2115397
- Molecule type: Small molecule
- Molecular weight: 261.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.14
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn([C@H]3C=C(F)[C@@H](CO)S3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2115385
- Molecule type: Small molecule
- Molecular weight: 283.29
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.08
- LogP: 0.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incubated for 60 mins by liquid scintillation counting analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3800048
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 0.56
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(/C=C(\O)c4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3800106
- Molecule type: Small molecule
- Molecular weight: 507.55
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.39
- LogP: 2.31
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium oxysporum at 30 ug/ml by agar diffusion test
- Assay organism: Fusarium oxysporum
- Target name: Fusarium oxysporum
- Target type: ORGANISM
- Target organism: Fusarium oxysporum

## Reference Molecule A
- Canonical SMILES: C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
- Properties:
- ChEMBL ID: CHEMBL395280
- Preferred name: HUPERZINE A
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.88
- LogP: 2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(O)/C=C/C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1258978
- Preferred name: ASPORYZIN C
- Molecule type: Small molecule
- Molecular weight: 421.63
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.25
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1C(=O)CN/C1=N\c1ccc2cc3ccc(/N=C4\NCC(=O)N4CCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1684442
- Molecule type: Small molecule
- Molecular weight: 494
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74060; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CCCCN1C(=O)CN/C1=N\c1ccc2cc3ccc(/N=C4\NCC(=O)N4CCCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1684443
- Molecule type: Small molecule
- Molecular weight: 522.05
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ras-related protein Rab-5B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18071.45; units nM; pChEMBL 4.74

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NRTI-resistant HIV1 recombinant reverse transcriptase p66/p51 M184V/K65R/Y115F mutant at 10 uM after 10 mins by by gel-based radiolabeled primer extension assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OP(=O)(O)O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1779528
- Molecule type: Small molecule
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 272.67
- LogP: 0.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)(O)O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1779527
- Molecule type: Small molecule
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 279.13
- LogP: -1.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5HT4R expressed in HEK293 cells assessed as stimulation of intracellular basal Ca2+ levels
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)CCN1CCC(CNC(=O)c2nn(C(C)C)c3ccccc23)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2179703
- Molecule type: Small molecule
- Molecular weight: 421.97
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.26
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.72

## 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: CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(O)cc3)CC2)c2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL2179704
- Molecule type: Small molecule
- Molecular weight: 457.02
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0