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: Antiproliferative activity against human K562 cells assessed as inhibition of cell proliferation measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(-c2ccc(OCCN3CC4CC4C3)cc2)cn1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5074662
- Molecule type: Unknown
- Molecular weight: 427.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.2; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CC1(C)C2CN(CCOc3ccc(-c4ccc(CC(=O)NCc5ccccc5)nc4)cc3)CC21
- Properties:
- ChEMBL ID: CHEMBL5081745
- Molecule type: Unknown
- Molecular weight: 455.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of cyclin D1 protein expression in human MCF7 cells at 4 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
- Properties:
- ChEMBL ID: CHEMBL1823740
- Molecule type: Small molecule
- Molecular weight: 637.69
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.6
- LogP: 5.27
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## 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: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
- Properties:
- ChEMBL ID: CHEMBL1823738
- Molecule type: Small molecule
- Molecular weight: 651.72
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.6
- LogP: 5.66
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Leishmania amazonensis IFLA/BR/67/PH8 at 25 ug/mL after 72 hrs
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)C=CC(=O)[C@@]43C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL504016
- Molecule type: Small molecule
- Molecular weight: 512.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.44

## 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(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL508860
- Molecule type: Small molecule
- Molecular weight: 528.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.66
- LogP: 3.04
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen infected BALB/c mouse model of acute Chagas disease assessed as parasitemia burden in blood at 20 mg/kg, po administered twice daily 7 days after parasite infection for 21 days measured 100 days postinfection by PCR assay relative to untreated control
- Assay organism: Trypanosoma cruzi
- Assay tissue: Blood
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL221532
- Molecule type: Small molecule
- Molecular weight: 563.73
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.76
- LogP: 8.74
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCO)CN2
- Properties:
- ChEMBL ID: CHEMBL310280
- Molecule type: Small molecule
- Molecular weight: 312.39
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.56
- LogP: -0.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.19; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2
- Properties:
- ChEMBL ID: CHEMBL310903
- Molecule type: Small molecule
- Molecular weight: 268.34
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.33
- LogP: -0.41
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human Jurkat cells assessed as accumulation at G2/M phase after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL453805
- Preferred name: PENTOSALEN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## 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: CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL500034
- Preferred name: HERACLENIN
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.11
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thrombin by chromogenic assay
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
- Properties:
- ChEMBL ID: CHEMBL48361
- Preferred name: DABIGATRAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.22
- LogP: 2.99
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.3; units nM; pChEMBL 8.03

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL49181
- Molecule type: Small molecule
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 124.72
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL135719
- Molecule type: Small molecule
- Molecular weight: 513.56
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL541455
- Molecule type: Small molecule
- Molecular weight: 463.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL88478
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 223.34
- LogP: 2.89
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3115406
- Molecule type: Small molecule
- Molecular weight: 585.66
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 156.94
- LogP: 3.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
- Assay organism: Candida albicans
- Target name: Beta-1,3-glucan synthase
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2370668
- Molecule type: Unknown
- Molecular weight: 1547.81
- Heavy atoms: 109
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 24
- TPSA: 577.87
- LogP: -5.17
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC#N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2370657
- Molecule type: Unknown
- Molecular weight: 1501.74
- Heavy atoms: 106
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 24
- TPSA: 569.57
- LogP: -4.82
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: BrC(COc1cccc2c[n+](Cc3ccccc3)ccc12)CN(Cc1ccccc1)Cc1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3221798
- Molecule type: Small molecule
- Molecular weight: 632.44
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.35
- LogP: 4.02
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45060; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL50588
- Preferred name: EMETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Large ribosomal subunit protein uL16
- 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 = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5785.36; units nM; pChEMBL 5.24

## 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: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC9 Gefitinib-resistant (GR) cell harboring EGFR Del E746_A750/T790M mutant assessed as inhibition of cell growth incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: Gefitinib-resistant PC9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1229592
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1643976
- Molecule type: Small molecule
- Molecular weight: 464.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL586702
- Preferred name: ZSTK-474
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 417.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.43
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.64

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

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

## Query Molecule B
- Canonical SMILES: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL573339
- Preferred name: PI-103
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against wild type promastigotes of Leishmania major MHOM/JL/80/Friedlin assessed as inhibition of parasite growth after 72 hrs by MTT assay
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18750; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL506
- Preferred name: PRIMAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.56