jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PSMB2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 53.59; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Chaperone activity at GALNS p.R94C/p.A393S mutant in mucopolysaccharidosis patient-derived fibroblasts assessed as increase in p62 level at 0 to 0.01 uM measured after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL21333
- Preferred name: PRANLUKAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 481.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123
- LogP: 4.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## 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: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1138
- Preferred name: EZETIMIBE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 409.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein phosphatase C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL3908861
- Molecule type: Small molecule
- Molecular weight: 516.42
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.68
- LogP: 5.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(NC(=O)COc2ccc3cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3900333
- Molecule type: Small molecule
- Molecular weight: 501.42
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glycogen debranching enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1561
- Preferred name: MIGLITOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 207.23
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum NF54 erythrocytic stages assessed as inhibition of parasite growth after 48 hrs by liquid scintillation counting method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1C(=O)C[C@]31c3cc(-c4c(O)cc(OC)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O[C@]1(C)Oc1cc(OC)c3c(c1-2)C[C@@H](C)N(C)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4877259
- Molecule type: Unknown
- Molecular weight: 796.96
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 107.95
- LogP: 9.13
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6J mouse assessed as globulin level at 5 mg/kg, ip treated daily for 7 consecutive days measured after 24 hrs post last dose by LC/MS/MS analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1644978
- Molecule type: Small molecule
- Molecular weight: 538
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 7.92
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## 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: COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4293307
- Molecule type: Small molecule
- Molecular weight: 563.06
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 7.28
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/ET/67/HU3 assessed as parasite growth inhibition after 3 days by MTT assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@](OO)(C(F)(F)F)O[C@@H]3O[C@@]4(C)C[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL4559932
- Molecule type: Unknown
- Molecular weight: 354.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 3.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF Assay: (1) Assay buffer #1 with 0% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.03% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1288098
- Molecule type: Small molecule
- Molecular weight: 325.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5050; units nM; pChEMBL 5.3; comment 695829

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
- Properties:
- ChEMBL ID: CHEMBL1288100
- Molecule type: Small molecule
- Molecular weight: 351.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
- Target name: Prostaglandin D2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
- Properties:
- ChEMBL ID: CHEMBL309443
- Molecule type: Small molecule
- Molecular weight: 544.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.55
- LogP: 4.47
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL309752
- Molecule type: Small molecule
- Molecular weight: 496.63
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.57
- LogP: 4.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-induced capillary tube formation after 8 hrs by matrigel based inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 546; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4172939
- Molecule type: Small molecule
- Molecular weight: 451.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 65.3
- LogP: 4.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human H460 cells after 72 hrs 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: Cc1cc2c(c3oc(-c4ccccc4)cc13)C(=O)c1c(OC(C)C)cccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3597312
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCc1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL3597271
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.58
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration of the compound to inhibit HIV-1 replication in HIV-infected MT-4 cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C(/N=C(\S)Nc1ccc(Cl)cc1)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL72418
- Molecule type: Small molecule
- Molecular weight: 388.71
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 67.48
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: C=CCN1Cc2cccc3[nH]c(=O)n(c23)CC1C
- Properties:
- ChEMBL ID: CHEMBL348795
- Molecule type: Small molecule
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.03
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Streptococcus pneumoniae MurF
- Assay organism: Streptococcus pneumoniae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL327236
- Molecule type: Small molecule
- Molecular weight: 500.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.5
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[C@@H](c1ccc(O)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL2408297
- Molecule type: Small molecule
- Molecular weight: 592.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.73
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pTGI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SF295 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## 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 pTGI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0