jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in rat liver microsomes assessed as formation of (R)-N-(5,6-Dimethoxybenzo[d]thiazol-2-yl)-1-((4-(hydroxymethyl) phenyl) sulfonyl)pyrrolidine-2-carboxamide in presence of NADPH generating system by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4587560
- Molecule type: Unknown
- Molecular weight: 461.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.83
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COc1cc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4562059
- Molecule type: Unknown
- Molecular weight: 461.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.83
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD3 BD2 (unknown origin) by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4785363
- Preferred name: INOBRODIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 534.61
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.39
- LogP: 6.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 2 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: COc1cccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1366414
- Molecule type: Small molecule
- Molecular weight: 362.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.33
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1543615
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.1
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin (unknown origin) using sucAAPFamc substrate preincubated for 10 mins followed by addition of substrate and measured every 30 sec for 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4764505
- Molecule type: Unknown
- Molecular weight: 625.68
- Heavy atoms: 45
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 242.07
- LogP: -0.29
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4788595
- Molecule type: Unknown
- Molecular weight: 609.68
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 221.84
- LogP: 0.01
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins by microplate luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1095521
- Molecule type: Small molecule
- Molecular weight: 472.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1094880
- Molecule type: Small molecule
- Molecular weight: 440.37
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.09
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with MDA-MB-231 cells assessed as creatinine level in blood at 300 mg/kg, po
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4874448
- Molecule type: Unknown
- Molecular weight: 616.11
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 67.84
- LogP: 6.14
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
- Properties:
- ChEMBL ID: CHEMBL4303275
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.47
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4.3 harboring integrase A124/T125 mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3259907
- Preferred name: BI-224436
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.54
- LogP: 5.63
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3287925
- Molecule type: Small molecule
- Molecular weight: 519.04
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.45
- LogP: 7.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]N00437) as radioligand
- Assay tissue: Brain
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL442203
- Molecule type: Small molecule
- Molecular weight: 379.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
- Properties:
- ChEMBL ID: CHEMBL114433
- Molecule type: Small molecule
- Molecular weight: 379.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Trypanosoma brucei rhodesiense
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(O)c(O)c1)NCCCCNCCCNC(=O)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2314239
- Molecule type: Small molecule
- Molecular weight: 445.52
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 151.15
- LogP: 1.29
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## 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: CN1CCN(CCC(=N)Nc2cc(Cl)ccc2Sc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5274097
- Molecular weight: 388.97
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 42.36
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Relative salidiuretic activity
- Label type: binary
- Binary semantics: activity
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL82598
- Molecule type: Small molecule
- Molecular weight: 385.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.69

## 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 Relative salidiuretic activity; comment inactive

## Query Molecule B
- Canonical SMILES: C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3350288
- Molecule type: Small molecule
- Molecular weight: 385.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against West Nile virus infected in african green monkey Vero cells assessed as reduction of viral replication
- Assay organism: West Nile virus
- Assay cell type: Vero
- Target name: West Nile virus
- Target type: ORGANISM
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(I)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2312735
- Molecule type: Small molecule
- Molecular weight: 376.15
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.35
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.51

## 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: Nc1ncc(Cl)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2312734
- Molecule type: Small molecule
- Molecular weight: 284.7
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2347040
- Molecule type: Small molecule
- Molecular weight: 290.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6157; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL111
- Preferred name: RIMONABANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human K562 cells at 10 uM measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccco1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5593478
- Molecular weight: 408.26
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.39
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5593067
- Molecular weight: 433.27
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.18
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Prostaglandin E2 receptor EP2 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5569060
- Molecular weight: 503.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 146.87
- LogP: 2.26
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## 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: Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5573882
- Molecular weight: 503.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 146.87
- LogP: 2.53
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human aldosterone synthase expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 1hr by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: V79MZ
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cncn1[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL681
- Preferred name: ETOMIDATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)c1cccnc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL934
- Preferred name: METYRAPONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.68