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: Antimigratory activity against TGFbeta-stimulated human A549 cells assessed as inhibition of cell migration at 20 uM measured for 1 day by cell scratch assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CSc2nc3ccccc3n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5282280
- Molecular weight: 341.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.61
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## 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: Cc1noc(C)c1CSc1nc2cc(Cl)c(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5274375
- Molecular weight: 328.22
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.71
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MST
- Label type: binary
- Binary semantics: toxic
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL19480
- Molecule type: Small molecule
- Molecular weight: 855.13
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.14
- LogP: 14.25
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.03

## 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 MST; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL515
- Preferred name: CHLORAMBUCIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 304.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of soluble guanylate cyclase in rat aortic smooth muscle cells assessed as decrease in SNP-induced cGMP production at 100 uM pretreated 30 min before SNP challenge by enzyme immunoassay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOCn1ccc2c1CCc1cnoc1-2
- Properties:
- ChEMBL ID: CHEMBL558144
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.19
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## 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: CCOCn1ccc2c1CCc1cnn(-c3ccccc3)c1-2
- Properties:
- ChEMBL ID: CHEMBL550946
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.98
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of HER2 expression in human AU565 cells at IC50 incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: AU565
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4793731
- Molecule type: Unknown
- Molecular weight: 536.05
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.76
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## 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: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase PLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4516471
- Preferred name: BI 1675
- Molecule type: Unknown
- Molecular weight: 554.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.16
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.47

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Panel NCI-60 (60 carcinoma cell lines)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(F)c3)c(-c3ccc(F)c(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4247842
- Molecule type: Small molecule
- Molecular weight: 436.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.51
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## 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: COc1cc2c(=O)n(CCCN(C)C)c3c4cc[nH]c4ncc3c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4280783
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.38
- LogP: 3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of resistance to paclitaxel-induced cytotoxicity in human SW-620/AD300 cells assessed as reduction in paclitaxel IC50 at 1 uM preincubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.5 uM)
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2ccc(Nc3cc(C)nc4nc(SCc5nc6ccccc6[nH]5)nn34)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5086344
- Molecule type: Unknown
- Molecular weight: 607.7
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.55
- LogP: 6.27
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL5084491
- Molecule type: Unknown
- Molecular weight: 597.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 119.32
- LogP: 6.56
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6J mouse model of LPS-induced acute lung injury assessed as reduction in p-p65 level at 20 mg/kg, po administered 30 mins prior to LPS treatment and measured after 6 hrs by immunohistochemical analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(S(=O)(=O)Cc3cccc(OC)c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL5271181
- Molecular weight: 419.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.99
- LogP: 2.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## 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: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nox1 expressed in COS7 cells co-transfected with human NOXO1/NOXA1 assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: NADPH oxidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
- Properties:
- ChEMBL ID: CHEMBL3347502
- Molecule type: Small molecule
- Molecular weight: 322.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
- Properties:
- ChEMBL ID: CHEMBL3347492
- Molecule type: Small molecule
- Molecular weight: 399.17
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]cnc21
- Properties:
- ChEMBL ID: CHEMBL4585005
- Molecule type: Unknown
- Molecular weight: 310.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.62
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## 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: C[C@@H]1COCCN1c1cc([C@]2(O)C[C@H]3CC[C@@H](C2)O3)c2cnn(-c3cc[nH]n3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5095260
- Preferred name: CAMONSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 410.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.32
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against 2D culture of human SK-BR-3 cells after 72 hrs MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N2CCNCC2)c2ccccc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3260172
- Molecule type: Small molecule
- Molecular weight: 327.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.36
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: N#Cc1cc2sc3cc(N4CCNCC4)ccc3c2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3938787
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.36
- LogP: 4.14
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation at human mGlu2 receptor N735D mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3926416
- Molecule type: Small molecule
- Molecular weight: 451.44
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.67
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## 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 1410; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
- Properties:
- ChEMBL ID: CHEMBL2179319
- Molecule type: Small molecule
- Molecular weight: 400.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.43
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ribonucleoside-diphosphate reductase large subunit
- Target type: SINGLE PROTEIN
- Target organism: Herpes simplex virus (type 1 / strain 17)

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL350585
- Molecule type: Protein
- Molecular weight: 850.02
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 318.67
- LogP: 0.84
- Rotatable bonds: 30
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: CCC(CC)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL267068
- Molecule type: Small molecule
- Molecular weight: 639.79
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 211.31
- LogP: 1.42
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERBB4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5187554
- Molecular weight: 466.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.92
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1
- Properties:
- ChEMBL ID: CHEMBL5193128
- Molecular weight: 473.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.26
- LogP: 2.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DT-22 cells measured by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: DT-22
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCCCN3CCCCCC3)cc2)ccc1OCCCCCCCCN1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL5090649
- Molecule type: Unknown
- Molecular weight: 751.2
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 13.14
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN(CC)CC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5092745
- Molecule type: Unknown
- Molecular weight: 643.01
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 10.51
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.82