jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC at 50 uM after 3 days
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1814661
- Molecule type: Small molecule
- Molecular weight: 1699.87
- Heavy atoms: 126
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 24
- TPSA: 542.82
- LogP: 12.3
- Rotatable bonds: 42
- Ring count: 16
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCc1c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1814792
- Molecule type: Small molecule
- Molecular weight: 1561.64
- Heavy atoms: 114
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 30
- TPSA: 569.46
- LogP: 7.65
- Rotatable bonds: 42
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha-induced IL8 production in human whole blood cells
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
- Properties:
- ChEMBL ID: CHEMBL493671
- Molecule type: Small molecule
- Molecular weight: 415.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
- Properties:
- ChEMBL ID: CHEMBL494270
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
- Assay organism: Homo sapiens
- Target name: Wee1-like protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
- Properties:
- ChEMBL ID: CHEMBL5562852
- Molecular weight: 534.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 118.68
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: C=CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
- Properties:
- ChEMBL ID: CHEMBL5565664
- Molecular weight: 534.63
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.89
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]3-methylhistidyl-TRH from rat recombinant TRHR2 expressed in HEK2935 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK2935
- Target name: Thyrotropin-releasing hormone receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@]1(C)CCC[C@]2(CO)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL468803
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12CCC[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL512825
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PRKCD
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL1240703
- Preferred name: CGP-52421
- Molecule type: Small molecule
- Molecular weight: 586.65
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.96
- LogP: 5.4
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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: C=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H](Cc3c(O)c(C=O)c(O)c(C(=O)CC(C)C)c3O)[C@]2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4450010
- Molecule type: Unknown
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 6.35
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1cncc(N2CCC3(CCNC3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL504595
- Molecule type: Small molecule
- Molecular weight: 203.29
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 1.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 10.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitotic arrest in human JIMT-1 cells at high concentration assessed as change in p-histone H3 levels and measured by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: JIMT-1
- Target name: JIMT-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL3186037
- Molecule type: Small molecule
- Molecular weight: 339.47
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## 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: CCN(Cc1ccncc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL5080850
- Molecule type: Unknown
- Molecular weight: 454.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.78
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells assessed as reduction in metabolic activity after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4061196
- Molecule type: Small molecule
- Molecular weight: 1013.34
- Heavy atoms: 72
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 370.59
- LogP: 0.84
- Rotatable bonds: 33
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4065627
- Molecule type: Small molecule
- Molecular weight: 1027.37
- Heavy atoms: 73
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 370.59
- LogP: 1.23
- Rotatable bonds: 34
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity on the proliferation of Human fibrosarcoma HT1080 cancer cells using MTT or sulforhodamine B assay
- 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=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL126077
- Preferred name: INDIRUBIN-3-MONOXIME
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=Nc1c(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL369303
- Molecule type: Small molecule
- Molecular weight: 322.28
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 124.38
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: G-protein coupled receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2cccnc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4090675
- Molecule type: Small molecule
- Molecular weight: 403.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 37.19
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Cc1cc(N(Cc2ccc(-n3cc(CCN4CCC(O)CC4)nn3)cc2)CC(C)(C)C)nc(C)n1
- Properties:
- ChEMBL ID: CHEMBL4098400
- Molecule type: Small molecule
- Molecular weight: 477.66
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.2
- LogP: 3.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in kidney tumor of F1 mouse implanted with mouse S37 cells assessed as normalized fluorescence at 2.5 mg/kg, iv measured up to 24 hrs post injection in presence of He-Ne laser radiation by local fluorescence spectroscopic analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCO/N=C(\C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)N(OCCC)C4=O)[C@H](CCC(=O)NCCSSCCNC(=O)CC[C@@H]1c2nc(cc4[nH]c(cc5nc(cc6[nH]c7c2C(=O)N(OCCC)C(=O)c7c6C)[C@H](CC)[C@H]5C)c(/C(C)=N/OCCC)c4C)[C@H]1C)[C@H]3C
- Properties:
- ChEMBL ID: CHEMBL4065580
- Molecule type: Small molecule
- Molecular weight: 1509.96
- Heavy atoms: 108
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 309.32
- LogP: 16.6
- Rotatable bonds: 29
- Ring count: 12
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## 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: CCCO/N=C(\C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@H]6CC)c(C)c5C(=O)N(OCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4087012
- Molecule type: Small molecule
- Molecular weight: 710.88
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 151.86
- LogP: 8.16
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3
- Properties:
- ChEMBL ID: CHEMBL3426483
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.16
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL3426486
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.05
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(OCCN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3922005
- Molecule type: Small molecule
- Molecular weight: 377.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.69
- LogP: 0.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92; comment 215165

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3942273
- Molecule type: Small molecule
- Molecular weight: 352.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.28
- LogP: -1.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic activity in iv dosed mongrel dog assessed as reduction in ouabain-induced ventricular arrhythmia by electrocardiographic analysis
- Assay organism: Canis lupus familiaris
- Assay tissue: Heart
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@H]2c3ccccc3[C@@H]3CCNC[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL3249180
- Molecule type: Small molecule
- Molecular weight: 285.82
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## 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: CN(C)CCCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL3249162
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.78
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0