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: Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as seedling death under green house at 4 kg/ha at 25 degC measured after 4 weeks
- Assay organism: Echinochloa crus-galli
- Target name: Echinochloa crus-galli
- Target type: ORGANISM
- Target organism: Echinochloa crus-galli

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1N(C)C(=O)COc1onc(C(F)(F)F)c1C
- Properties:
- ChEMBL ID: CHEMBL2287944
- Molecule type: Small molecule
- Molecular weight: 342.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.57
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## 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: Cc1c(C(F)(F)F)noc1OCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2287908
- Molecule type: Small molecule
- Molecular weight: 300.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
- Assay organism: Homo sapiens
- Target name: Cyclin-G-associated kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3c(-c4ccccc4)cnn3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5221103
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.65
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3c(c2)ncn3-c2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5219769
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 72 hrs 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: Cc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1210958
- Molecule type: Small molecule
- Molecular weight: 451.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.36
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17290; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)cc1NC(=O)CN1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1210815
- Molecule type: Small molecule
- Molecular weight: 469.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.36
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ppGalNAcT2 in human HT-29 cells assessed as reduction in O-GalNAc glycans by measuring PNA lectin signal on cell surface at 40 uM incubated for 48 hrs by DAPI staining based immunofluorescence method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Polypeptide N-acetylgalactosaminyltransferase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
- Properties:
- ChEMBL ID: CHEMBL6246
- Preferred name: ELLAGIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.19
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.34
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL6338
- Molecule type: Small molecule
- Molecular weight: 260.2
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 1.77
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes after 72 hrs by Alamar Blue dye-based fluorometric analysis
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C(c2ccn(-c3ccc(Cl)cc3Cl)c2)n2ccnc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4535713
- Molecule type: Unknown
- Molecular weight: 437.16
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22.75
- LogP: 6.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31110; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: Cn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4569370
- Molecule type: Unknown
- Molecular weight: 382.29
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22.75
- LogP: 5.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pseudoalteromonas haloplanktis recombinant carbonic anhydrase gamma assessed as inhibition of CO2 hydration preincubated for 15 mins by Lineweaver-burk plot method
- Assay organism: Pseudoalteromonas haloplanktis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL355001
- Preferred name: SULFAMIDE
- Molecule type: Small molecule
- Molecular weight: 96.11
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 86.18
- LogP: -1.85
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## 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 82000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: OB(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL21485
- Preferred name: PHENYLBORONIC ACID
- Molecule type: Small molecule
- Molecular weight: 121.93
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: -0.63
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)N(Cc1cc(Cl)cc(Cl)c1Cl)[C@H]1CCNC1
- Properties:
- ChEMBL ID: CHEMBL477580
- Molecule type: Small molecule
- Molecular weight: 349.69
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
- Properties:
- ChEMBL ID: CHEMBL448900
- Molecule type: Small molecule
- Molecular weight: 329.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity against human LX2 cells assessed as inhibition of spindle shaped cells by measuring round shaped cells at 10 uM after 6 hrs by light microscopic method
- Assay organism: Homo sapiens
- Assay cell type: LX2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2Sc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4080693
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.19
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## 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: CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2Sc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4070028
- Molecule type: Small molecule
- Molecular weight: 496.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.19
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT 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: C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OC(CC)O[C@H]1CC(=O)[C@@]23C
- Properties:
- ChEMBL ID: CHEMBL561143
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.38
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCCC)CC(=O)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL551218
- Molecule type: Small molecule
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
- Assay organism: Homo sapiens
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL5174552
- Molecular weight: 325.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.39
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- 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; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5189165
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180408
- Preferred name: JNJ-42396302
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.78
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum promastigotes (MCAN/ES/89/IPZ229/1/89) TryS expressed in Escherichia coli BL21(DE3) Rossetta using saturating concentrations of ATP and GSH and Km concentration of GspdSH as substrate measured after 30 mins by BIOMOL Green reagent based assay
- Assay organism: Leishmania infantum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5437005
- Molecular weight: 1559.14
- Heavy atoms: 111
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 43
- TPSA: 723.61
- LogP: 2.45
- Rotatable bonds: 20
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1OC[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL4570281
- Molecule type: Unknown
- Molecular weight: 758.55
- Heavy atoms: 54
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 21
- TPSA: 357.19
- LogP: 1.34
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV assessed as protection against virus-induced cytopathicity by cell based XTT assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL478765
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL478764
- Preferred name: MACARANGIN
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H1869 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1869
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## 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: 0.51

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for RPS6KA4(Kin.Dom.1 - C-terminal) kinase domain
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL191003
- Preferred name: JNJ-7706621
- Molecule type: Small molecule
- Molecular weight: 394.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 145.99
- LogP: 1.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.52