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: Cytotoxicity against human MCF-10A cells assessed as inhibition of cell proliferation incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCC[Se]C#N)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5438152
- Molecular weight: 694.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.96
- LogP: 5.81
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## 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 37870; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: N#C[Se]CCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1
- Properties:
- ChEMBL ID: CHEMBL5394327
- Molecular weight: 655.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.72
- LogP: 5.49
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania amazonensis promastigotes infected in BALB/c mouse assessed as reduction in RHLF lesion size at 1 mg/kg per day administered once a week for 4 weeks measured at 10 week
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3[C@]4(CCC[C@]3(C)C(=O)O4)C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5280087
- Molecular weight: 342.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.96
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## 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: C[C@@]12CCC[C@]3(COC1=O)CC1=C(C=C[C@@H]32)C(=O)C=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5272118
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: CDK7/Cyclin H/MNAT1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5591862
- Molecular weight: 390.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5595750
- Molecular weight: 427.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.31
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Trypanosoma brucei DHFR-mediated reduction of cytochrome c at upto 30 uM
- Assay organism: Trypanosoma brucei
- Target name: Dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL484827
- Molecule type: Small molecule
- Molecular weight: 326.61
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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: CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12
- Properties:
- ChEMBL ID: CHEMBL520832
- Molecule type: Small molecule
- Molecular weight: 350.25
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against HT1080 cells proliferation
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCNC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O)NO
- Properties:
- ChEMBL ID: CHEMBL98428
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.81
- LogP: 0.93
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL331158
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 5.89
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Erk phosphorylation in human SK-MEL-28 by Western blotting
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
- Properties:
- ChEMBL ID: CHEMBL470364
- Molecule type: Small molecule
- Molecular weight: 475.86
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.07
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(N)=O)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL470358
- Molecule type: Small molecule
- Molecular weight: 438.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.06
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Heterogeneous nuclear ribonucleoprotein Q
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 22.5; units nM; pChEMBL 7.65

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA5B by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5B, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL58323
- Preferred name: LACOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.3
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.45
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 341; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against multidrug-resistant Plasmodium falciparum VS/1 after 18 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## 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 = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 158; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
- Assay organism: Bos taurus
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
- Properties:
- ChEMBL ID: CHEMBL266497
- Preferred name: SORBINIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 236.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## 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: CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL56337
- Preferred name: EPALRESTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1CCc2cc(I)cc3[nH]c(=O)c(=O)n1c23
- Properties:
- ChEMBL ID: CHEMBL39408
- Molecule type: Small molecule
- Molecular weight: 386.15
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 92.16
- LogP: 1.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.6

## 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 Ki; relation =; value 46.6; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)C1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL40730
- Molecule type: Small molecule
- Molecular weight: 308.72
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 92.16
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4226151
- Molecule type: Small molecule
- Molecular weight: 501.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 71.34
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccccc4)n(C4CCOCC4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4225777
- Molecule type: Small molecule
- Molecular weight: 490.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.33
- LogP: 5.01
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as increase in caspase-3 expression at 50 nM after 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nncn2-c2ccc(-c3nc4ccc(F)cc4s3)cc2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3885067
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.29
- LogP: 5.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## 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: COc1ccc2nc(-c3ccc(-n4cnnc4-c4cc(OC)c(OC)c(OC)c4)c(C)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL3884964
- Molecule type: Small molecule
- Molecular weight: 488.57
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 80.52
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HN-143-T-EC cells assessed as drug retention in mitochondria measured after 72 hrs chase period by fluorescent microscopy
- Assay organism: Homo sapiens
- Assay cell type: HN-143 T-EC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCC(C)OC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)C3C
- Properties:
- ChEMBL ID: CHEMBL5076531
- Molecule type: Unknown
- Molecular weight: 650.86
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.51
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## 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)OC)C3C
- Properties:
- ChEMBL ID: CHEMBL5079336
- Molecule type: Unknown
- Molecular weight: 650.86
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.51
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MAP kinase-activated protein kinase 2
- 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 = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 51.68; units nM; pChEMBL 7.29

## 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: 6.26