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: Induction of mitochondrial membrane potential loss in human HT-29 cells incubated for 2 days by JC1 staining based UV fluorescent microscopy
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C2\S/C(=N\c3nc(-c4ccc(Cl)cc4)cs3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3416102
- Molecule type: Small molecule
- Molecular weight: 440.98
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.59
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## 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: COc1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3416087
- Molecule type: Small molecule
- Molecular weight: 456.98
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.92
- LogP: 5.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4442766
- Molecule type: Unknown
- Molecular weight: 429.1
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.78
- LogP: -3.08
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.36

## 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: Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4549036
- Molecule type: Unknown
- Molecular weight: 429.1
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.78
- LogP: -3.08
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SF-268 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5399337
- Molecular weight: 548.64
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.76
- LogP: 4.91
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

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

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

## Query Molecule B
- Canonical SMILES: Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5436682
- Molecular weight: 517.46
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 105.48
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cyberlindnera jadinii
- Target type: ORGANISM
- Target organism: Cyberlindnera jadinii

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL9470
- Preferred name: SHIKONIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## 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: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL1554
- Preferred name: DACTINOMYCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1255.44
- Heavy atoms: 90
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 0.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged human thymidylate synthase Y202A mutant after 1 hr by UV-visible spectrophotometry
- Assay organism: Homo sapiens
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3407789
- Molecule type: Protein
- Molecular weight: 954.08
- Heavy atoms: 66
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 455.56
- LogP: -5.87
- Rotatable bonds: 31
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3125097
- Molecule type: Protein
- Molecular weight: 1010.19
- Heavy atoms: 70
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 455.56
- LogP: -4.45
- Rotatable bonds: 33
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of morphine-induced analgesic effect in CD1 mouse at 0.05 mg/kg, ip administered 15 mins before morphine dosing measured 30 to 240 mins post morphine challenge in presence of Alpha-2C adrenergic receptor antagonist yohimbine by by radiant heat tail flick test
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccccc1O[C@@H](C)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1276140
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## 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: C=CCc1ccccc1O[C@H](C)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1276139
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [35S]-GTPγS Assay: The stimulation of [35S]-GTPγS binding is a common functional assay to monitor Gαi-coupled receptor in native and recombinant receptor membrane preparation. Membrane from cells stably expressing hmGlu2 CHO-K1 (50 μg) are incubated in a 96 well plate for 1 hour in the presence of GTPγS35 (0.05 nM), GDP (5 μM) and compounds. The reaction is stopped by rapid filtration over Unifilter GF/B plate (Packard, Bioscience, Meriden Conn.) using a 96-well cell harvester (Brandel Gaithersburg, Md.). The filter plates are counted using Topcount counter (Packard, Bioscience, Meriden Conn., USA). When compounds are evaluated as potentiators they are tested in the presence of glutamate (1 μM).
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4C(=O)Cn3cncn3)nc21
- Properties:
- ChEMBL ID: CHEMBL3930164
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.84
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 114.7; units nM; pChEMBL 6.94; comment 389787

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4C(=O)c3ccon3)nc21
- Properties:
- ChEMBL ID: CHEMBL3939174
- Molecule type: Small molecule
- Molecular weight: 421.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.16
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Giardia lamblia assemblage A WB C6 ATCC 30957 trophozoites
- Assay organism: Giardia intestinalis
- Target name: Giardia intestinalis
- Target type: ORGANISM
- Target organism: Giardia intestinalis

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(CCCCc3cn(C[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@@H]5OC(C)(C)O[C@@H]54)nn3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4644377
- Molecule type: Unknown
- Molecular weight: 724.73
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 226.52
- LogP: -0.63
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(C#Cc3c[nH]c(=O)[nH]c3=O)nn1)O[C@H]2n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4649687
- Molecule type: Unknown
- Molecular weight: 469.41
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 178.98
- LogP: -1.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]adenine uptake at rat adenine 1 receptor expressed in human 1321N1 cells at 100 uM after 1 min by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: 1321-N1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc2c(N)ncnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL576076
- Molecule type: Small molecule
- Molecular weight: 178.2
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 0
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## 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: ONc1ncnc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL393474
- Molecule type: Small molecule
- Molecular weight: 151.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 0.15
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate in presence of pyrophosphate by spectrophotometric analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Hypoxanthine-guanine phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)CO[C@H]1CNC[C@H]1n1cnc2c(O)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4294529
- Molecule type: Small molecule
- Molecular weight: 315.23
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.62
- LogP: -0.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2CNC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4283940
- Molecule type: Small molecule
- Molecular weight: 330.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 168.38
- LogP: -1.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A431 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 10 mg/kg po, qd for 18 days
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CNC4CC4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3622676
- Molecule type: Small molecule
- Molecular weight: 469.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL3622666
- Molecule type: Small molecule
- Molecular weight: 497.96
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 4.58
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against dipeptidylpeptidase 8 was determined
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(F)c(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL364093
- Molecule type: Small molecule
- Molecular weight: 416.77
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.63
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL195739
- Molecule type: Small molecule
- Molecular weight: 508.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.23
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
- Properties:
- ChEMBL ID: CHEMBL4217198
- Molecule type: Small molecule
- Molecular weight: 411.59
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.49
- LogP: 4.81
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## 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 EC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4208379
- Molecule type: Small molecule
- Molecular weight: 437.63
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.49
- LogP: 5.2
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [2,8-3H]-adenosine from Trypanosoma brucei AT1/P2 expressed in bloodstream stage of Trypanosoma brucei brucei B48
- Assay organism: Trypanosoma brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1[nH]c(Cl)nc2ncnc1-2
- Properties:
- ChEMBL ID: CHEMBL134192
- Molecule type: Small molecule
- Molecular weight: 169.58
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 0.54
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Nc1nc(F)nc2nc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL580404
- Molecule type: Small molecule
- Molecular weight: 153.12
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 0.07
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: X-ray repair cross-complementing protein 5
- 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 = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 26.44; units nM; pChEMBL 7.58

## 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: 4.99