jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human THP-1 cells assessed as inhibition in cell killing activity
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(C)=C/C=C/C=C/C=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5399756
- Molecular weight: 257.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc(=O)c1
- Properties:
- ChEMBL ID: CHEMBL1271839
- Preferred name: AUXARCONJUGATIN B
- Molecule type: Small molecule
- Molecular weight: 329.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.23
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CC50
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human L02 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-n1cc(-c2ccc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4440455
- Molecule type: Unknown
- Molecular weight: 424.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.6
- LogP: 1.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## 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 CC50; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2cc(-c3ccc(NS(=O)(=O)c4c[nH]c(=O)[nH]c4=O)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4447163
- Molecule type: Unknown
- Molecular weight: 424.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.6
- LogP: 1.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 4-kinase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL5568805
- Molecular weight: 383.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.16
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3913746
- Molecule type: Small molecule
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.74
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## 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: Agonist activity at human LSHR (LHCGR) measured upto 100 uM by Discovery X assay
- Assay organism: Homo sapiens
- Target name: Lutropin-choriogonadotropic hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCC1(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL5556389
- Molecular weight: 544.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.96
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.42

## 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(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL5559571
- Molecular weight: 544.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.96
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Viet Nam/1203/2004(H5N1)) hemagglutininin-mediated viral entry into human A549 cells assessed as luciferase activity after 48 hrs postinfection by luminometry
- Assay organism: Influenza A virus (A/Viet Nam/1203/2004(H5N1))
- Assay cell type: A549
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL574686
- Molecule type: Small molecule
- Molecular weight: 887.07
- Heavy atoms: 62
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 255.91
- LogP: 0.29
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7840; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]4[C@H](C[C@@H]23)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL585170
- Molecule type: Small molecule
- Molecular weight: 929.11
- Heavy atoms: 65
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 18
- TPSA: 261.98
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5090908
- Molecule type: Unknown
- Molecular weight: 411.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20300; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5614294
- Molecular weight: 427.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 6.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Chymotrypsin
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](CC(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5289935
- Molecular weight: 1229.38
- Heavy atoms: 89
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 294.79
- LogP: 11.12
- Rotatable bonds: 31
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)N[C@@H](C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5271168
- Molecular weight: 1120.21
- Heavy atoms: 81
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 268.77
- LogP: 9.62
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in African green monkey Vero cells assessed as reduction in progeny virus yeild preincubated with cell culture for 1 hr and further infected with virus for 1 hr followed by replacement of medium containing compound measured after 2 days by qRT-PCR analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485818
- Preferred name: BAICALIN
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## 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 EC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinase.
- 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(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL57002
- Molecule type: Small molecule
- Molecular weight: 436.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## 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: CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL301844
- Molecule type: Small molecule
- Molecular weight: 428.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR in human NCI-H1975 cells assessed as reduction in EGFR phosphorylation at Tyr-1068 residues at 1 uM after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4759112
- Molecule type: Unknown
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## 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: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated against recombinant human Protein kinase C alpha
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL150264
- Molecule type: Small molecule
- Molecular weight: 623.59
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 216.99
- LogP: 3.02
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL151823
- Molecule type: Small molecule
- Molecular weight: 657.65
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 207.76
- LogP: 4.34
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL456025
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.5
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL510460
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.5
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PaTu 8988t cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: PaTu 8988t
- Target name: PaTu 8988t
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
- Properties:
- ChEMBL ID: CHEMBL5175220
- Molecular weight: 573.75
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.47
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.48

## 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 15.9; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5204027
- Molecular weight: 576.83
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.43
- LogP: 4.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane morphological changes in Staphylococcus aureus ATCC 25923 assessed as appearance of adherent bacterial cells at 4 times MIC measured at 0.5 to 2 hrs by SEM analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5426750
- Molecular weight: 1192.56
- Heavy atoms: 85
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 403.28
- LogP: 1.23
- Rotatable bonds: 41
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.04

## 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: CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5437492
- Molecular weight: 1178.53
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 403.28
- LogP: 0.84
- Rotatable bonds: 40
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1