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: Inhibitory activity against proliferation of peripheral blood mononuclear cells
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL304087
- Preferred name: MERIMEPODIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 452.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.95
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL866
- Preferred name: MYCOPHENOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei KBG13 infected in mouse assessed as increase in host mean survival time at minimum dose
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=N)N)c1nc(N)nc(N)c1-c1ccc(Cl)cc1.O=[N+]([O-])O
- Properties:
- ChEMBL ID: CHEMBL3272937
- Molecule type: Small molecule
- Molecular weight: 381.78
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 215.45
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.19

## 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(N)c1nc(N)nc(N)c1-c1ccc(Cl)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3272931
- Molecule type: Small molecule
- Molecular weight: 300.19
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.84
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.41

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

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H]2CC[C@@]34CC5[C@H](C[C@H]3[C@]2(C)CC[C@@H]1O)[C@]5(C)C4
- Properties:
- ChEMBL ID: CHEMBL390551
- Molecule type: Small molecule
- Molecular weight: 288.48
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25300; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C[C@@]12CC[C@H](O)[C@](C)(CO)[C@H]1CC[C@@]13CC4[C@H](C[C@H]12)[C@]4(C)C3
- Properties:
- ChEMBL ID: CHEMBL375896
- Molecule type: Small molecule
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition by displacing [3H]CCK-8S against Cholecystokinin type B receptor of guinea pig
- Assay organism: Cavia porcellus
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2062154
- Preferred name: CI-988
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 614.74
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.62
- LogP: 4.86
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.86; units nM; pChEMBL 8.73

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL9387
- Preferred name: L-365260
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.8
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant DAGLbeta overexpressed in african green monkey COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Diacylglycerol lipase-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
- Properties:
- ChEMBL ID: CHEMBL175247
- Preferred name: ORLISTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 495.75
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 6.88
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL158897
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 4.64
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Cladosporium cucumerinum
- Assay organism: Cladosporium cucumerinum
- Target name: Cladosporium cucumerinum
- Target type: ORGANISM
- Target organism: Cladosporium cucumerinum

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
- Properties:
- ChEMBL ID: CHEMBL463916
- Preferred name: KUANONIAMINE C
- Molecule type: Small molecule
- Molecular weight: 374.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.48

## 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(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
- Properties:
- ChEMBL ID: CHEMBL127872
- Preferred name: KUANONIAMINE D
- Molecule type: Small molecule
- Molecular weight: 360.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Capra hircus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3309798
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 75.81
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2)cc1
- Properties:
- ChEMBL ID: CHEMBL3309801
- Molecule type: Small molecule
- Molecular weight: 267.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.53
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunopotentiating activity in splenic lymphocytes (unknown origin) assessed as effect on proliferation by measuring cell viability at 10 ug/ml pretreated followed by incubation of lymphocytes with LPS for 48 hrs by MTT assay
- Assay organism: Not specified
- Assay cell type: Splenic lymphocyte
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1ccc2ccc(OCC3CC(c4ccc(F)cc4)=NO3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3912091
- Molecule type: Small molecule
- Molecular weight: 339.32
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.03
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## 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=c1ccc2ccc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL51628
- Preferred name: UMBELLIFERONE
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by a 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5'-ACCAC5mCGGTGGT-3' as DNA substrate preincubated for 10 mins followed by DNA substrate addition and measured after 10 mins by SPE-MS analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL503160
- Preferred name: FUMARIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 116.07
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: -0.29
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9332.54; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccnc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL316034
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against 0 MOI Human immunodeficiency virus 1 NL43 infected in human MT4 cells assessed as protection against virus-induced cytopathicity after 4 days by WST1 assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cnc(Nc3ccc4[nH]ncc4c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2380340
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.74
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: COc1ccccc1-c1cnc(Nc2ccc3[nH]ncc3c2)o1
- Properties:
- ChEMBL ID: CHEMBL2380344
- Molecule type: Small molecule
- Molecular weight: 306.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.97
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin E1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4793416
- Molecule type: Unknown
- Molecular weight: 430.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.56
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4797720
- Molecule type: Unknown
- Molecular weight: 418.42
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Opposing effect on metabolism in bloodstream Trypanosoma brucei brucei 427 at 1 uM incubated for 5 hrs by LC-MS based principal component analysis
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cc1cc(Br)ccc1/N=C(\NCCN1CCOCC1)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5555950
- Molecular weight: 445.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.96
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: CCc1ccccc1/N=C(\NCCN1CCOCC1)NC(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5542931
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.96
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human alpha2A AR
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL2089156
- Molecule type: Small molecule
- Molecular weight: 244.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41.69; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: c1ccc(C2CC2)c(OCC2=NCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL13852
- Preferred name: CIRAZOLINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 216.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
- Properties:
- ChEMBL ID: CHEMBL210074
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
- Properties:
- ChEMBL ID: CHEMBL214034
- Molecule type: Small molecule
- Molecular weight: 331.21
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostacyclin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL494
- Preferred name: ILOPROST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3933704
- Molecule type: Small molecule
- Molecular weight: 415.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.07
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.29