jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar kyoto rat assessed as central venous in liver at 10 mg/kg, ip administered for 14 days by H and E staining based assay
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(C(N)=S)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210577
- Molecule type: Small molecule
- Molecular weight: 341.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

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

## Query Molecule B
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4208930
- Molecule type: Small molecule
- Molecular weight: 414.62
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 26.3
- LogP: 7.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Candida krusei ATCC 6258 assessed as growth inhibition after 46 to 50 hrs by modified CLSI method
- Assay organism: Pichia kudriavzevii
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: O=C1CCC(=O)C1=C/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3220516
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42600; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C=C2C(=O)CCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3220518
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound concentration that reduces cell growth of L1210 leukemia cultures to 50% of controls after 70h.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL9940
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1ccc(-c2ccccc2)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL267236
- Molecule type: Small molecule
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA polymerase kappa
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1cccc2c1C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL240965
- Molecule type: Small molecule
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.53

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL367149
- Preferred name: DOCONEXENT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.55
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus lentus DSM 6672
- Assay organism: Mammaliicoccus lentus
- Target name: Mammaliicoccus lentus
- Target type: ORGANISM
- Target organism: Mammaliicoccus lentus

## Reference Molecule A
- Canonical SMILES: COc1oc(CCCCC(C)(C)O)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1215870
- Preferred name: NOCAPYRONE A
- Molecule type: Small molecule
- Molecular weight: 268.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.81

## 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: COc1oc(CCCCC(C)C)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1215876
- Preferred name: NOCAPYRONE B
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against human thrombin
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL360550
- Molecule type: Small molecule
- Molecular weight: 644.68
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 160.11
- LogP: 6.7
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL360894
- Molecule type: Small molecule
- Molecular weight: 630.6
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 149.88
- LogP: 6.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
- Assay cell type: HEK293
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL93693
- Molecule type: Small molecule
- Molecular weight: 514.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.89
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL90421
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.68
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 200 uM by fluorescence analysis
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1a
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
- Properties:
- ChEMBL ID: CHEMBL2146517
- Preferred name: METHYL TANSHINONATE
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of iPLA2beta in rat kidney cytosol using arachidonoyl thio-phosphatidylcholine as substrate up to 100 uM after 0.5 hrs by spectrophotometry
- Assay organism: Rattus norvegicus
- Assay tissue: Kidney
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#CCN1C/C(=C\Br)OC(=O)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2088286
- Molecule type: Small molecule
- Molecular weight: 306.16
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## 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: O=C1O/C(=C/Br)CC[C@H]1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1256018
- Preferred name: (S)-BROMOENOL LACTONE
- Molecule type: Small molecule
- Molecular weight: 317.18
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4288799
- Molecule type: Small molecule
- Molecular weight: 601.79
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 7.16
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2035437
- Molecule type: Small molecule
- Molecular weight: 475.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.27
- LogP: 6.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25900; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2035439
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.27
- LogP: 5.76
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human urotensin-2 receptor expressed in HEK293 cells assessed as G12 activation at 10'-5 M incubated for 30 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Urotensin-2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4100932
- Molecule type: Small molecule
- Molecular weight: 553.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.16
- LogP: 7.08
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## 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: Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4066696
- Molecule type: Small molecule
- Molecular weight: 529.08
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.16
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200489
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.57
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3980; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CC1
- Properties:
- ChEMBL ID: CHEMBL5180878
- Molecular weight: 401.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.39
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse SC9 cells
- Assay organism: Mus musculus
- Assay cell type: SC9
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL245556
- Molecule type: Small molecule
- Molecular weight: 312.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=C(NO)c1cc2ccc(CNc3ccccc3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL247784
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.36
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against serine protease factor Xa (fXa)
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL93151
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.47
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL330011
- Molecule type: Small molecule
- Molecular weight: 445.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.47
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.52