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: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL416372
- Molecule type: Small molecule
- Molecular weight: 522.48
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.71
- LogP: 6.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.28; units nM; pChEMBL 9.55

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL106440
- Molecule type: Small molecule
- Molecular weight: 549.5
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.58
- LogP: 5.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]thymidine into cellular DNA of human cervical cells (CaSki)
- Assay organism: Homo sapiens
- Assay cell type: cervical
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL274070
- Preferred name: 9-AMINOCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.44
- LogP: 1.66
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.5; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4)cccc3nc2-1.[K+]
- Properties:
- ChEMBL ID: CHEMBL3215387
- Molecule type: Small molecule
- Molecular weight: 727.72
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 239.03
- LogP: -3.23
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells measured after 96 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nsc3c2NC(=O)CC3c2ccc3c(c2)OCCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL3924122
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.68
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1235.4; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nsc3c2NC(=O)CC3c2ccsc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3969717
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.22
- LogP: 4.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human LNCaP cells assessed as inhibition of cell growth by measuring reduction in cell confluence at 5 to 20 uM measured every 2 hrs for 48 hrs by IncuCyte live-cell imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c2C(CC=C3)C1=O
- Properties:
- ChEMBL ID: CHEMBL5575587
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## 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: CN(C)CCN1C(=O)c2cccc3c2C(CC=C3n2cc(CO)nn2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5570368
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.56
- LogP: 0.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human OVCAR4 cells assessed as cell growth at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-4
- Target name: OVCAR-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2c(C)c(OCC(=O)n3nc(C)cc3C)ccc12
- Properties:
- ChEMBL ID: CHEMBL1242344
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.33
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## 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: CCCc1cc(=O)oc2cc(OCc3nnc(S)o3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1241996
- Molecule type: Small molecule
- Molecular weight: 318.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.36
- LogP: 3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3c(c(N)c2c1)CCC3.Cl
- Properties:
- ChEMBL ID: CHEMBL4855357
- Molecule type: Unknown
- Molecular weight: 250.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 2.74
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8220; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: Cc1cccc2nc3c(c(N)c12)CCC3.Cl
- Properties:
- ChEMBL ID: CHEMBL4859128
- Molecule type: Unknown
- Molecular weight: 234.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 3.04
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL405131
- Molecule type: Small molecule
- Molecular weight: 761.1
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 10.26
- Rotatable bonds: 13
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL147511
- Molecule type: Small molecule
- Molecular weight: 789.16
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 11.04
- Rotatable bonds: 15
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium avium ATCC 15769 at 100 ug/ml after 7 days by microplate Alamar blue assay
- Assay organism: Mycobacterium avium
- Target name: Mycobacterium avium
- Target type: ORGANISM
- Target organism: Mycobacterium avium

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL2431776
- Molecule type: Small molecule
- Molecular weight: 328.75
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: O=c1cc(-c2ccccc2)c2ccc(Cl)cc2o1
- Properties:
- ChEMBL ID: CHEMBL2431773
- Molecule type: Small molecule
- Molecular weight: 256.69
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Escherichia coli pUC19 DNA photocleavage at 10 uM treated for 60 mins followed by irradiation at 575 nm for 60 mins by agarose gel electrophoresis in presence of sodium azide
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1/C(=C/C=C(Cl)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3099901
- Molecule type: Small molecule
- Molecular weight: 645.03
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: 5.99
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## 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: CN1/C(=C/C=C(Br)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3099900
- Molecule type: Small molecule
- Molecular weight: 689.48
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: 6.15
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3785622
- Molecule type: Small molecule
- Molecular weight: 772.87
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 158.9
- LogP: 6.19
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3786522
- Molecule type: Small molecule
- Molecular weight: 762.92
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 6.87
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of H292 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: H292
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL231312
- Molecule type: Small molecule
- Molecular weight: 571.86
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 185.42
- LogP: 2.51
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR W149Y mutant/5HT3A receptor W149Y mutant in tsA201 cells
- Assay organism: Homo sapiens
- Assay cell type: tsA201
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL382243
- Molecule type: Small molecule
- Molecular weight: 656.39
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.86
- LogP: -1.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.16

## 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: C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL415568
- Molecule type: Small molecule
- Molecular weight: 870.66
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: -1.17
- Rotatable bonds: 2
- Ring count: 11
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Histidine-rich protein PFHRP-II
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cn1c2nc3ccc(C#N)cc3c-2cc2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL119102
- Molecule type: Small molecule
- Molecular weight: 275.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.61
- LogP: 3.84
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cn1c2nc3ccccc3c-2cc2c(Br)cccc21
- Properties:
- ChEMBL ID: CHEMBL115433
- Molecule type: Small molecule
- Molecular weight: 311.18
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.59
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythrocytes after 4 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1277524
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 1.76
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.63

## 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: COC[C@@]1([C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3
- Properties:
- ChEMBL ID: CHEMBL3084786
- Molecule type: Small molecule
- Molecular weight: 620.79
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.35
- LogP: 5.92
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.24