jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger assessed as inhibition of fungal growth incubated for 24 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: COc1cccc(NC(=O)Cn2cc(COc3ccc4c(c3)CCC4)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4740219
- Molecule type: Unknown
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1
- Properties:
- ChEMBL ID: CHEMBL4787438
- Molecule type: Unknown
- Molecular weight: 407.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.18
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against Mus musculus (mouse) EAT cells xenografted in Mus musculus Swiss albino (mouse) assessed as decrease in ascites volume at 100 mg/kg, ip administered on days 7,9 and 11 post tumor-injection measured on day 12 relative to control
- Assay organism: Mus musculus
- Assay cell type: EAT
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(OCC(=O)c2cccnc2)cc1)/C=C/c1ccc(OCC(=O)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2261430
- Molecule type: Small molecule
- Molecular weight: 504.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.45
- LogP: 5.3
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.19

## 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: COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC(=O)c3cccnc3)c(OC)c2)ccc1OCC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2261431
- Molecule type: Small molecule
- Molecular weight: 564.59
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 113.91
- LogP: 5.31
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1cccc(Cl)c1Cl)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1
- Properties:
- ChEMBL ID: CHEMBL5278746
- Molecular weight: 534.4
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.17
- LogP: 2.58
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCC(=O)Nc2cc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnn3c2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5271612
- Molecular weight: 493.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.17
- LogP: 1.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCCCCCCCCCCCN)C(C)C)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1934635
- Molecule type: Small molecule
- Molecular weight: 922.1
- Heavy atoms: 65
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 258.15
- LogP: 6.73
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.04

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL1934744
- Molecule type: Small molecule
- Molecular weight: 707
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 140.46
- LogP: 7.35
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2
- Properties:
- ChEMBL ID: CHEMBL482240
- Preferred name: AMERICANIN A
- Molecule type: Small molecule
- Molecular weight: 328.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ribosomal protein S6 kinase beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc2c(NCc3ccc(Br)cc3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL3670415
- Molecule type: Small molecule
- Molecular weight: 357.21
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.6; units nM; pChEMBL 8.18; comment 241668

## Query Molecule B
- Canonical SMILES: COCCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3675328
- Molecule type: Small molecule
- Molecular weight: 434.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.36
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Histamine H1 receptor of human membranes.
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H](Cc1ccsc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL60559
- Molecule type: Small molecule
- Molecular weight: 441.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.87
- LogP: 2.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9772.37; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL64321
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.76
- LogP: 3.33
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/FGFR2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5595539
- Molecular weight: 798.69
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.3
- LogP: 5.57
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.08

## 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: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)CC4)cc3)ncn2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5410465
- Molecular weight: 913.82
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 190.16
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-diabesity activity against db/db mouse assessed as reduction in fasting blood glucose level at 25 nmol/kg, sc administered every 2 days for 6 weeks followed by saline treatment for 6 weeks and measured during first 6 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5181266
- Molecular weight: 5420.14
- Heavy atoms: 383
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 73
- TPSA: 2042.09
- LogP: -11.45
- Rotatable bonds: 197
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5182331
- Molecular weight: 5588.28
- Heavy atoms: 394
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 76
- TPSA: 2135.18
- LogP: -9.84
- Rotatable bonds: 206
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR-T790M/del19 mutant in mouse BaF3 cells assessed as inhibition of EGFR phosphorylation at 10 to 1000 nM incubated for 6 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3397300
- Molecule type: Small molecule
- Molecular weight: 529.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar rat assessed as food consumption at 100 mg/kg, po bid for 28 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL489100
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.78
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## 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: COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3221864
- Molecule type: Small molecule
- Molecular weight: 520.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.01
- LogP: 3.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AKT phosphorylation in human HCC827 cells at 0.1 to 5 uM incubated for 2 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4847264
- Molecule type: Unknown
- Molecular weight: 484.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.43
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## 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: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4297865
- Preferred name: ABIVERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 487.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.41
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1CCc2ccccc21)C1c2ccccc2-c2ccccc21)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2372521
- Molecule type: Unknown
- Molecular weight: 1447.78
- Heavy atoms: 103
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -1.65
- Rotatable bonds: 40
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL264341
- Molecule type: Protein
- Molecular weight: 1345.64
- Heavy atoms: 95
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -3.28
- Rotatable bonds: 41
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1Br)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5082175
- Molecule type: Unknown
- Molecular weight: 605.54
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 163.19
- LogP: 2.84
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 84; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5084208
- Molecule type: Unknown
- Molecular weight: 565.68
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 178.98
- LogP: 2.56
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.82