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: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from chinese hamster ovary cells(CHO)
- Assay cell type: ovary
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
- Properties:
- ChEMBL ID: CHEMBL109926
- Molecule type: Small molecule
- Molecular weight: 530.71
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 5.31
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39700; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
- Properties:
- ChEMBL ID: CHEMBL323951
- Molecule type: Small molecule
- Molecular weight: 500.68
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.31
- LogP: 5.31
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate receptor ionotropic, kainate 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL28472
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 580; units nM; pChEMBL 6.24
- type EC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL275040
- Preferred name: KAINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of clonogenicity in human HT-29 cells assessed as reduction in colony formation at 50 uM incubated for 72 hrs followed by culturing in fresh compound-free medium for 7 days by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855678
- Molecule type: Unknown
- Molecular weight: 558.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.67
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## 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: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4876581
- Molecule type: Unknown
- Molecular weight: 540.02
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.53
- LogP: 6.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CCO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL3298846
- Molecule type: Small molecule
- Molecular weight: 867.99
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.89; units nM; pChEMBL 8.23

## Query Molecule B
- Canonical SMILES: CC[C@@]1(OC(=O)Cc2ccccc2SSC(C)CCC(=O)NCCOCCOCCOCCn2cc(CNc3nc(NCCNC(=O)CCC(C)SSc4ccccc4CC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CCO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C6CC6)C(=C4C)C5(C)C)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)n3)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL3298847
- Molecule type: Small molecule
- Molecular weight: 2572.11
- Heavy atoms: 179
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 45
- TPSA: 613.36
- LogP: 12.79
- Rotatable bonds: 66
- Ring count: 17
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c1ccc1c2OCO1
- Properties:
- ChEMBL ID: CHEMBL276667
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60.3; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2
- Properties:
- ChEMBL ID: CHEMBL10369
- Molecule type: Small molecule
- Molecular weight: 367.56
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.47
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2/PGD2 formation preincubated for 3 mins before arachidonic acid substrate addition measured after 30 seconds by LC-MS-MS method
- Assay organism: Mus musculus
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL259218
- Molecule type: Small molecule
- Molecular weight: 310.18
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cc(Br)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2435178
- Molecule type: Small molecule
- Molecular weight: 375.05
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein synthesis in Escherichia coli S30 extracts assessed as luciferase activity after 1 hr by coupled transcription/translation assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL510871
- Molecule type: Small molecule
- Molecular weight: 1204.28
- Heavy atoms: 86
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 25
- TPSA: 458.47
- LogP: -4.13
- Rotatable bonds: 18
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Cryptococcus neoformans ATCC 90112 at 64 ug/mL after 72 hrs by broth microdilution assay
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(F)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL459057
- Molecule type: Small molecule
- Molecular weight: 428.26
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.11
- LogP: -3.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

## 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: COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL459123
- Molecule type: Small molecule
- Molecular weight: 365.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CFT from human DAT expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
- Properties:
- ChEMBL ID: CHEMBL372378
- Molecule type: Small molecule
- Molecular weight: 1011.1
- Heavy atoms: 68
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 181.4
- LogP: 7.84
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL198842
- Molecule type: Small molecule
- Molecular weight: 830.25
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 157.13
- LogP: 2.58
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human RXR-alpha expressed in African green monkey COS-1 cells assessed as reduction in NEt-TMN-induced receptor transactivation by measuring shift in concentration-response curve at 10 uM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL5088399
- Molecule type: Unknown
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## 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: CCCCCCOc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL5081924
- Molecule type: Unknown
- Molecular weight: 449.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 6.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of influenza A virus H1N1 endonuclease N-terminal domain of PA-subunit expressed in Escherichia coli BL21(DE3) using FAM-AAT CGC AGG CAG CAC TC-TAM as substrate by FRET assay
- Assay organism: Influenza A virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1ccccc1Cl)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3109030
- Molecule type: Small molecule
- Molecular weight: 306.7
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.15
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## 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: Cc1ccc(C(=O)/C=C(O)/C(O)=C/C(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3109034
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania guyanensis MHOM/BR/95/IOCL-2092 promastigotes after 24 hrs
- Assay organism: Leishmania guyanensis
- Target name: Leishmania guyanensis
- Target type: ORGANISM
- Target organism: Leishmania guyanensis

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
- Properties:
- ChEMBL ID: CHEMBL37736
- Preferred name: LIRIODENINE
- Molecule type: Small molecule
- Molecular weight: 275.26
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.17
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21500; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55
- Preferred name: PENTAMIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against cell proliferation of nonmalignant, nontumerigenic prostate cells (NRP.152)
- Assay organism: Rattus norvegicus
- Assay cell type: prostate
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCN
- Properties:
- ChEMBL ID: CHEMBL299844
- Molecule type: Small molecule
- Molecular weight: 457.74
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC=O
- Properties:
- ChEMBL ID: CHEMBL52152
- Molecule type: Small molecule
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli assessed as bacterial growth inhibition
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5405824
- Molecular weight: 1143.33
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 360.64
- LogP: -1.13
- Rotatable bonds: 17
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## 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: CC(=O)N[C@H]1[C@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@@H]3CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]3(C)CC5)[C@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5431106
- Molecular weight: 1097.3
- Heavy atoms: 77
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 20
- TPSA: 331.18
- LogP: 0.13
- Rotatable bonds: 16
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0