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: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL550816
- Molecule type: Small molecule
- Molecular weight: 555.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.77
- LogP: 4.83
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: O=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL564243
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.53
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SF295 cells at 10 uM after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nnc2c(C(N)=O)ncn2c1=O
- Properties:
- ChEMBL ID: CHEMBL810
- Preferred name: TEMOZOLOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.17
- LogP: -2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Kelly cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: Kelly
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: S=C(SSC(=S)N1CCOCC1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL121556
- Molecule type: Small molecule
- Molecular weight: 324.52
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 24.94
- LogP: 1.6
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 289; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
- Properties:
- ChEMBL ID: CHEMBL4099635
- Molecule type: Small molecule
- Molecular weight: 352.57
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 24.94
- LogP: 2.38
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS/IFNgamma -induced NO production in mouse RAW264.7 cells after 16 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL480489
- Preferred name: FUKANEDONE C
- Molecule type: Small molecule
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)[C@H]2C(=O)O[C@](C)(CC/C=C(\C)Cc3cc(C)co3)[C@@H]2C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL471594
- Preferred name: FUKANEDONE E
- Molecule type: Small molecule
- Molecular weight: 426.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.97
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production at 10 to 30 uM after 8 hrs by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1oc(=O)c2cc(NCc3ccc4ccccc4c3)ccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2338444
- Molecule type: Small molecule
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.47
- LogP: 5.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## 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: COc1oc(=O)c2cc(NCc3ccc(OCc4ccccc4)cc3)ccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2338442
- Molecule type: Small molecule
- Molecular weight: 421.88
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.7
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3039502
- Preferred name: DUVELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.87
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Activin receptor type-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL513147
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.35
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1825; units nM; pChEMBL 5.74
- type IC50; relation =; value 43.29; units nM; pChEMBL 7.36
- type IC50; relation =; value 297; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(C2CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5897331
- Molecular weight: 378.84
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 6.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DHFR using dihydrofolic acid substrate
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL244883
- Molecule type: Small molecule
- Molecular weight: 469.46
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 222.57
- LogP: -0.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NO)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL396296
- Molecule type: Small molecule
- Molecular weight: 616.64
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 251.67
- LogP: 0.42
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 Q23.71 infected in human TZM-b1 cells assessed as inhibition of viral infection after 2 days postinfection by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-b1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL137752
- Molecule type: Small molecule
- Molecular weight: 755.14
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.96
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1610; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL508943
- Molecule type: Small molecule
- Molecular weight: 610.97
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 8.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay based Morrison's quadratic equation analysis
- Assay organism: Homo sapiens
- Target name: N-terminal Xaa-Pro-Lys N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4647726
- Molecule type: Unknown
- Molecular weight: 1047.23
- Heavy atoms: 74
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 19
- TPSA: 465.62
- LogP: -5.01
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4647584
- Molecule type: Unknown
- Molecular weight: 1061.26
- Heavy atoms: 75
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 19
- TPSA: 465.62
- LogP: -4.62
- Rotatable bonds: 33
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at > 50 uM and measure every 10 mins for 30 mins subsequently measured every 30 mins for 4 hrs by spectrophotometric method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)Cc1cc(O)cc2c1CC(C)C(O)(C(C)C(=O)/C(C)=C/C(C)=C/C(C)C(C)O)O2
- Properties:
- ChEMBL ID: CHEMBL4559514
- Molecule type: Unknown
- Molecular weight: 444.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.9
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- 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: COc1cc(O)cc(CC(C)=O)c1C[C@@H](C)C(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4439773
- Molecule type: Unknown
- Molecular weight: 458.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 4.39
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Short transient receptor potential channel 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(F)(F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4128079
- Molecule type: Small molecule
- Molecular weight: 389.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.28
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4125839
- Molecule type: Small molecule
- Molecular weight: 319.84
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.28
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human GLC cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: GLC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1NCCCCCCN)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL539638
- Molecule type: Small molecule
- Molecular weight: 455.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.62
- LogP: 1.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1NCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL541934
- Molecule type: Small molecule
- Molecular weight: 427.93
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.84
- LogP: 0.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
- Assay organism: Staphylococcus aureus
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)NCCC(=O)N4)C2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3322730
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.65

## 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 IC50; relation =; value 316; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CNCC(=O)N4)C2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3322727
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1830; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23
- Properties:
- ChEMBL ID: CHEMBL3577059
- Molecule type: Small molecule
- Molecular weight: 430.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.74
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.73