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 HL60 cells after 72 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: COc1cc(C(=O)c2sc3ccccc3c2-c2ccc(C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1631381
- Molecule type: Small molecule
- Molecular weight: 418.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Nc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)sc3cc(C)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1631801
- Molecule type: Small molecule
- Molecular weight: 477.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.02
- LogP: 6.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant N-terminal His-FLAG-GST-tagged MAPK8 (unknown origin) (2 to 364 residues) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 286; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wildtype full length GSK-3beta
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
- Properties:
- ChEMBL ID: CHEMBL412142
- Preferred name: LADUVIGLUSIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 465.35
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.2
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1c2c(nc3[nH]nc(C)c13)CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL5419370
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.1
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of human matrix metalloprotease-2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)CN(C(CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL102438
- Molecule type: Small molecule
- Molecular weight: 587.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.27
- LogP: 3.21
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccnc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL105535
- Molecule type: Small molecule
- Molecular weight: 467.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.83
- LogP: 2.93
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in Sprague-Dawley rat liver microsomes assessed as parent compound remaining at 200 uM and measured upto 120 mins by HPLC analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(OCCCOc2ccc(CC(=O)NCCO[N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5407460
- Molecular weight: 654.67
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.11
- LogP: 3.29
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(OCCCOc2ccc(CC(=O)OCCO[N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5422911
- Molecular weight: 655.66
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 151.31
- LogP: 3.72
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
- Properties:
- ChEMBL ID: CHEMBL1641814
- Molecule type: Small molecule
- Molecular weight: 421.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
- Properties:
- ChEMBL ID: CHEMBL1641817
- Molecule type: Small molecule
- Molecular weight: 449.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum NF54
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase Chk2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL4539555
- Preferred name: BI 9307
- Molecule type: Unknown
- Molecular weight: 546.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.01
- LogP: 1.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.32

## 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 % Control; relation =; value 77; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4530401
- Preferred name: MRL-SYKi-NC
- Molecule type: Unknown
- Molecular weight: 505.56
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 6.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: P815
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)OC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O2)O1
- Properties:
- ChEMBL ID: CHEMBL3099316
- Molecule type: Small molecule
- Molecular weight: 849.23
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 152.65
- LogP: 9.13
- Rotatable bonds: 31
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as p24 production after 3 days by microscopic analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OCCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)OCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3086961
- Molecule type: Small molecule
- Molecular weight: 587.62
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 201.78
- LogP: 1.94
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4070; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OCCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3086960
- Molecule type: Small molecule
- Molecular weight: 627.6
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 201.78
- LogP: 2.24
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HNE
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL203723
- Molecule type: Small molecule
- Molecular weight: 709.89
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 186.12
- LogP: 1.79
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.19

## 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 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL383257
- Molecule type: Small molecule
- Molecular weight: 723.92
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 186.12
- LogP: 2.18
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BXPC-3 cells expressing FGFR1 assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3828009
- Preferred name: LY-2874455
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5589978
- Molecular weight: 812.72
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.3
- LogP: 5.96
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Plasmodium falciparum Dd2 Sybr green parasite growth Measured in Cell-Based and Microorganism Combination System Using Plate Reader - 2153-01_Inhibitor_Dose_DryPowder_Activity_Set4. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)c2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3560449
- Molecule type: Small molecule
- Molecular weight: 465.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.87
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## 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 AC50; relation =; value 14080; units nM; pChEMBL 4.85; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)N2CCC3(CC2)CN(C(C)=O)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3561159
- Molecule type: Small molecule
- Molecular weight: 492.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.13
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATP production in human BXPC-3 cells incubated for 20 to 24 hrs by ATP assay kit method
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1noc(-c2cnc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)(F)F)cc6)CC5)n(C)c4c3)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL5200170
- Molecular weight: 699.69
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 120.87
- LogP: 6.39
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56.5; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
- Properties:
- ChEMBL ID: CHEMBL5178622
- Molecular weight: 737.66
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 111.64
- LogP: 7.4
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus albus NCIM 2178 at 500 ug/disk after 24 hrs by disk diffusion method
- Assay organism: Staphylococcus
- Target name: Staphylococcus
- Target type: ORGANISM
- Target organism: Staphylococcus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL512151
- Molecule type: Small molecule
- Molecular weight: 387.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.69
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCCC2=C1C(c1cccc(Cl)c1)c1ccc3ccccc3c1N2
- Properties:
- ChEMBL ID: CHEMBL472623
- Molecule type: Small molecule
- Molecular weight: 359.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0