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: Inhibition of wild type EGFR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC(CBr)(c2ccc(F)cc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4640482
- Molecule type: Unknown
- Molecular weight: 285.11
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: C=C1CC(CI)(c2ccccc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4642842
- Molecule type: Unknown
- Molecular weight: 314.12
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CNCCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3261888
- Molecule type: Small molecule
- Molecular weight: 273.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.35
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL561057
- Preferred name: SQ109
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 330.56
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 24.06
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ID50
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of Angiotensin I converting enzyme at 100ug/Kg in anaesthetized rats;o denotes 'Inactive'
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(CS)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL171644
- Molecule type: Small molecule
- Molecular weight: 343.83
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 2.34
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ID50; units mg.kg-1; comment Inactive

## Query Molecule B
- Canonical SMILES: CC(CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL445648
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.07
- LogP: 1.7
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RHEB in human HeLa cells assessed as decrease in phospho-S6 protein level at 100 uM after 4 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: GTP-binding protein Rheb
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL418971
- Preferred name: BISPHENOL A
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.83

## 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: Oc1ccc(-c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL76398
- Molecule type: Small molecule
- Molecular weight: 186.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.76
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4097295
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.94
- LogP: 2.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1630; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336464
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4050; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CCCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336465
- Molecule type: Small molecule
- Molecular weight: 450.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human U87 cells at 1 uM after 24 hrs in dark by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCNC(=O)c1cccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)c1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3926164
- Molecule type: Small molecule
- Molecular weight: 1634.2
- Heavy atoms: 117
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 20.73
- Rotatable bonds: 32
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCNC(=O)c1ccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)cc1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3941850
- Molecule type: Small molecule
- Molecular weight: 1634.2
- Heavy atoms: 117
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 20.73
- Rotatable bonds: 32
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR8 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=C(CO)CO)c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1830558
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4470; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1ccc(/C(=C2\O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1830552
- Molecule type: Small molecule
- Molecular weight: 504.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 125.3
- LogP: 2.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human GPR3 Y188R mutant expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL397686
- Preferred name: DIPHENYLENEIODONIUM CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 314.55
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: -3.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: FC(F)(F)Oc1ccc2c(c1)[I+]c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL5399736
- Molecular weight: 363.1
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 0.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.08
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by MTT 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)n1c(-c2ccccc2/C=C/c2ccccc2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3417842
- Molecule type: Small molecule
- Molecular weight: 366.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 5.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)Cn1c(-c2ccccc2/C=C/c2ccccc2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3417846
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 5.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Populus trichocarpa DXS
- Assay organism: Populus sieboldii x Populus grandidentata
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOP(=O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL343480
- Preferred name: DIMETHYLALLYL DIPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 246.09
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.29
- LogP: 1.18
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 81000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: C=C(C)CCOP(=O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL356362
- Preferred name: ISOPENTENYLPYROPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 246.09
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.29
- LogP: 1.18
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A375 cells assessed as upregulation of p21 protein level at 4 uM after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(-c3ccc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)c3)o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1224856
- Molecule type: Small molecule
- Molecular weight: 642.71
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 126.97
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## 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: COc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1OCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL1224848
- Molecule type: Small molecule
- Molecular weight: 622.6
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 108.51
- LogP: 6.61
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase V179D mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL225004
- Molecule type: Small molecule
- Molecular weight: 443.93
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 6.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1688496
- Molecule type: Small molecule
- Molecular weight: 425.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 31.23
- LogP: 6.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PA1 cells after 48 hrs by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: PA-1
- Target name: PA-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1n[nH]c2cc3nc4c(nc3cc12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL1275867
- Molecule type: Small molecule
- Molecular weight: 224.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 2.38
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: c1ccc(C2Cc3nc4cc5cn[nH]c5cc4nc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1277460
- Molecule type: Small molecule
- Molecular weight: 286.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 3.39
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [1251]MIP-109 binding to PSMA in human PC3-PIP cells at 0.2 nM incubated for 1 hr
- Assay organism: Homo sapiens
- Target name: Glutamate carboxypeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4649277
- Molecule type: Unknown
- Molecular weight: 825.61
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 277.63
- LogP: 1.34
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4636963
- Molecule type: Unknown
- Molecular weight: 954.73
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 344.03
- LogP: 0.69
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1