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 HDAC-2 using RHKK(Ac) as substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3233755
- Molecule type: Small molecule
- Molecular weight: 488.54
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 165.23
- LogP: 2.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9490; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
- Assay organism: Homo sapiens
- Target name: Microphthalmia-associated transcription factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1509042
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.87

## 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 AC50; relation >; value 350000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1343022
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.61
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5413666
- Molecular weight: 1151.15
- Heavy atoms: 79
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 185.31
- LogP: 7.74
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CC1C(=O)N(CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(=O)O)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CC(=O)O)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5398966
- Molecular weight: 1411.39
- Heavy atoms: 96
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 19
- TPSA: 288.48
- LogP: 6.2
- Rotatable bonds: 44
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus (mouse) assessed as protection against maximal electroshock-induced seizure at 300 mg/kg, ip after 4 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CN(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2235023
- Molecule type: Small molecule
- Molecular weight: 393.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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: S=C(N/N=C/c1ccccc1Cl)Nc1nc2ccc(Cl)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2235352
- Molecule type: Small molecule
- Molecular weight: 381.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.31
- LogP: 4.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SH-SY5Y cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](OC(=O)Cn3cc(CN4C(=O)C(=O)c5ccccc54)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3805290
- Molecule type: Small molecule
- Molecular weight: 556.66
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 111.46
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8620; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)O)C21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL376361
- Molecule type: Small molecule
- Molecular weight: 959.01
- Heavy atoms: 68
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 323.19
- LogP: 0.32
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H]4CCCN4C(=O)CNC(=O)CN)C21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL413716
- Molecule type: Small molecule
- Molecular weight: 1114.25
- Heavy atoms: 79
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 20
- TPSA: 346.49
- LogP: 1.8
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NY cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NY
- Target name: NY
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1289926
- Preferred name: AXITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 386.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80707.7; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL572881
- Preferred name: MOTESANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MET
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1088529
- Molecule type: Small molecule
- Molecular weight: 335.77
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1088391
- Molecule type: Small molecule
- Molecular weight: 273.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1-c1cc(NS(=O)(=O)c3cccc(N)c3)ccc1N)OCO2
- Properties:
- ChEMBL ID: CHEMBL490602
- Molecule type: Small molecule
- Molecular weight: 413.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## 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: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(N)=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL492451
- Molecule type: Small molecule
- Molecular weight: 483.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.36
- LogP: 4.09
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antimalarial activity against drug-resistant Plasmodium falciparum NF54
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC[C@H]1CCCCC12OOC1(CCCC[C@H]1CCC(=O)OCC)OO2
- Properties:
- ChEMBL ID: CHEMBL35078
- Molecule type: Small molecule
- Molecular weight: 428.52
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.52
- LogP: 4.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: COC[C@H]1CCCCC12OOC1(CCCC[C@H]1COC)OO2
- Properties:
- ChEMBL ID: CHEMBL285228
- Molecule type: Small molecule
- Molecular weight: 316.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep2 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CO)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1782902
- Molecule type: Small molecule
- Molecular weight: 495.49
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 123.39
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.51

## 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; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
- Properties:
- ChEMBL ID: CHEMBL1782894
- Molecule type: Small molecule
- Molecular weight: 493.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 103.16
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HT1080 cells at 10 to 50 uM after 4 hrs by MTS 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: COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3617407
- Molecule type: Small molecule
- Molecular weight: 567.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 142.55
- LogP: 3.25
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4518217
- Molecule type: Unknown
- Molecular weight: 1235.32
- Heavy atoms: 88
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 324.84
- LogP: 5
- Rotatable bonds: 26
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against doxorubicin-resistant human HT-29 cells assessed as LDH release at 5 uM incubated for 24 hrs
- 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C(C)(C)CO[N+](=O)[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL4760124
- Molecule type: Unknown
- Molecular weight: 725.1
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 264.51
- LogP: 1.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL4746826
- Molecule type: Unknown
- Molecular weight: 924.29
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 19
- TPSA: 308.48
- LogP: 2.53
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelation activity assessed as 1:2 Fe3+:L complex formation in DMF:H2O (7:3) solution by cyclic voltametry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1ncc(CO)c(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O.Cl
- Properties:
- ChEMBL ID: CHEMBL4174866
- Molecule type: Small molecule
- Molecular weight: 450.01
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 93.01
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## 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: Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4171426
- Molecule type: Small molecule
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 59.89
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-hydroxytryptamine 2 induced vasoconstriction of rat caudal artery.
- Assay tissue: Caudal artery
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCCCCOc1ccccc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL412653
- Molecule type: Small molecule
- Molecular weight: 325.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.97
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## 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 74.9; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CN(C)CCCCCOc1ccccc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL299389
- Molecule type: Small molecule
- Molecular weight: 311.47
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.58
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.42