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 African green monkey Vero E6 cells by resazurin assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero C1008
- Target name: Vero C1008
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL463843
- Preferred name: CANNABIGEROLIC ACID
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 5.76
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## 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: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL498672
- Preferred name: CANNABIDIOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Intrinsic activity
- Label type: binary
- Binary semantics: activity
- Assay description: Intrinsic activity at human kappa opioid receptor expressed in CHO cells upto 10 uM by [35S]GTP-gamma-S assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL47386
- Preferred name: EPIGALLOCATECHIN
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 130.61
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## 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 Intrinsic activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL36327
- Preferred name: EPICATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
- Properties:
- ChEMBL ID: CHEMBL412262
- Preferred name: IBIPINABANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 487.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.13
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.13; units nM; pChEMBL 9.9

## Query Molecule B
- Canonical SMILES: CN/C(=N\S(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL1081650
- Molecule type: Small molecule
- Molecular weight: 460
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.37
- LogP: 4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neurite growth in NG108-15 cells at 0.1 uM after 3 days
- Assay organism: Homo sapiens
- Assay cell type: NG108-15
- Target name: NG108-15
- Target type: CELL-LINE
- Target organism: Murinae

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL215160
- Molecule type: Small molecule
- Molecular weight: 485.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.52
- LogP: 4.99
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## 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: CCCCOC(=O)NS(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL216688
- Molecule type: Small molecule
- Molecular weight: 461.61
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 4.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 29213 after 24 hrs by two fold serial dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCN1CCN(c2ccc3c4c(cccc24)C(=O)N(Nc2nccs2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4166986
- Molecule type: Small molecule
- Molecular weight: 547.77
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.78
- LogP: 6.96
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.17

## 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: CCCCCCCCCCCCCCCCN1CCN(c2ccc3c4c(cccc24)C(=O)N(Nc2nccs2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4159759
- Molecule type: Small molecule
- Molecular weight: 603.88
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.78
- LogP: 8.52
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4538857
- Molecule type: Unknown
- Molecular weight: 415.66
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 786; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CCN1CCC[C@@H](C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4579836
- Molecule type: Unknown
- Molecular weight: 441.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of Escherichia coli DNA polymerase 1 with 3' to 5'-exonucleolytic activity after 2 hrs by single base extension reaction based electrophoresis method
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(S)NC(=O)c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL3236417
- Molecule type: Small molecule
- Molecular weight: 462.37
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 145.77
- LogP: 1.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.37

## 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: CC(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3236424
- Molecule type: Small molecule
- Molecular weight: 384.23
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166
- LogP: -1.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human SK-N-SH cells expressing EGFP-HDQ74/m-calpain assessed as inhibition of EGFP-HDQ74 aggregation at 1 uM after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: SK-N-SH
- Target name: SK-N-SH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## 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: Clc1cccc(Cl)c1NC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL134
- Preferred name: CLONIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.1
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CDK9 42 kDa degradation in human U2932 cells at 500 nM incubated for 12 hrs in presence of HCQ by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: U2932
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(O)cc(OCCCCCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL5406266
- Molecular weight: 640.83
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 130.93
- LogP: 6.74
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## 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: Cc1cc(=O)oc2cc(OCCCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL5416120
- Molecular weight: 612.77
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 130.93
- LogP: 5.96
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA231 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=C(COC(C)=O)COC(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1830554
- Molecule type: Small molecule
- Molecular weight: 460.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.75
- LogP: 3.35
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1030; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: COc1cc(C(=C(CO)CO)c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1830558
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells expressing p53 gene after 72 hrs 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: O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL225542
- Molecule type: Small molecule
- Molecular weight: 322.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.21
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C(NNc1nc2cccc(F)c2n2cccc12)c1cnc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL387494
- Molecule type: Small molecule
- Molecular weight: 372.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.21
- LogP: 3.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1939869
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1939875
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.87
- LogP: 2.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: SCN8A/SCN1B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4585141
- Molecule type: Unknown
- Molecular weight: 484.98
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 4.69
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4519633
- Molecule type: Unknown
- Molecular weight: 429.9
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged RAD51 expressed in Escherichia coli Rosetta2(DE3)pLysS cells/BRCA2 (unknown origin) by ELISA
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccc2cc[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5177886
- Molecular weight: 390.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5174931
- Molecular weight: 419.23
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.69
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Escherichia coli MTCC 739 after 24 hrs by crystal violet staining based method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4077877
- Molecule type: Small molecule
- Molecular weight: 482.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.08
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.38