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 apoptosis in human MM1.S cells assessed as late apoptosis at 20 uM incubated for 48 hrs by Annexin V-FITC/PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1ccc(-c2cn(CCCCCCOCCOCCNC(=O)CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nn2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5414971
- Molecular weight: 694.92
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 156.7
- LogP: 5.45
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.06

## 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=C(CCCCCCNC(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL5432574
- Molecular weight: 455.6
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 4.42
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)SCc2ccc(cc2)CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4104096
- Molecule type: Small molecule
- Molecular weight: 863.98
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 237.25
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 249; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CCRF-CEM/VCR-1000
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](O)COc1ccccc1[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL349429
- Molecule type: Small molecule
- Molecular weight: 196.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: C[C@H](O)c1ccccc1OC[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL170328
- Molecule type: Small molecule
- Molecular weight: 196.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM 40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5186155
- Molecular weight: 415.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.71
- LogP: 1.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.05; units nM; pChEMBL 10.29; comment 565287

## Query Molecule B
- Canonical SMILES: C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5171276
- Molecular weight: 422.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: 2.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 9.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
- Assay organism: Cavia porcellus
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL543808
- Molecule type: Small molecule
- Molecular weight: 444.02
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.02; units nM; pChEMBL 8.99

## Query Molecule B
- Canonical SMILES: Cl.O=C(OCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL542380
- Molecule type: Small molecule
- Molecular weight: 456.07
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 6.51
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of aurora A in human HCT116 cells assessed as reduction of phosphorylated aurora A at Thr288 level measured at 1.25 to 40 uM after 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
- Properties:
- ChEMBL ID: CHEMBL1215346
- Molecule type: Small molecule
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.37
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## 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: CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
- Properties:
- ChEMBL ID: CHEMBL1215218
- Molecule type: Small molecule
- Molecular weight: 533.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 134.43
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O[C@H]1[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c4cc(c(O)c3O)Oc3c(cc(O)c(O)c3O)C(=O)O[C@H]3C(O)O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(c(O)c6O)Oc6c(cc(O)c(O)c6O)C(=O)O[C@H]1C(O)O[C@@H]2COC4=O)C(=O)O[C@H]5[C@@H]3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL505179
- Preferred name: OENOTHEIN B
- Molecule type: Small molecule
- Molecular weight: 1569.09
- Heavy atoms: 112
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 44
- TPSA: 732.84
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 13
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## 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: COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL206555
- Preferred name: N-TRANS-FERULOYL TYRAMINE
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus thuringiensis for 24 hrs by microdillution method
- Assay organism: Bacillus thuringiensis
- Target name: Bacillus thuringiensis
- Target type: ORGANISM
- Target organism: Bacillus thuringiensis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3298800
- Molecule type: Small molecule
- Molecular weight: 575.83
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.12
- LogP: 8.33
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.12

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/NC(N)=S)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3298801
- Molecule type: Small molecule
- Molecular weight: 633.94
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 7.69
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL1892145
- Preferred name: VINBURNINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 3.77
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41800; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: C=C1C(=O)n2c3c(c4ccccc42)CCN2CCC[C@]1(CC)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL2435046
- Molecule type: Small molecule
- Molecular weight: 306.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 3.94
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human V2 receptor expressed in CHO cells assessed as increase in cAMP level
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL478902
- Molecule type: Small molecule
- Molecular weight: 457.86
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL528996
- Molecule type: Small molecule
- Molecular weight: 547.99
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.12
- LogP: 5.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human HT-29 cells at 10 to 100 nM supplemented with fresh medium containing compound every 3 days for 14 days by crystal violet staining based assay
- 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4470937
- Molecule type: Unknown
- Molecular weight: 1076.08
- Heavy atoms: 68
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 174.02
- LogP: 9.41
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4446127
- Molecule type: Unknown
- Molecular weight: 1076.08
- Heavy atoms: 68
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 174.02
- LogP: 9.41
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human MC3R transfected in HEK293T cells co-transfected with GScAMP22F assessed as increase in cAMP level
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3301624
- Preferred name: SETMELANOTIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1117.33
- Heavy atoms: 78
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 14
- TPSA: 444.16
- LogP: -2.76
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## 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: CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL5172272
- Molecular weight: 956.16
- Heavy atoms: 69
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 332.92
- LogP: -0.33
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibitory constant of human thymidylate synthase
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL9728
- Molecule type: Small molecule
- Molecular weight: 450.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL9671
- Molecule type: Small molecule
- Molecular weight: 464.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.24
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1a infected in human HuH7 cells after 3 days in presence of 10% FBS by Dual-Glo luciferase assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL4286495
- Molecule type: Small molecule
- Molecular weight: 603.58
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.15
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL4279139
- Molecule type: Small molecule
- Molecular weight: 551.54
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.23
- LogP: 6.44
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.8