jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HCT15 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2204989
- Molecule type: Small molecule
- Molecular weight: 897.02
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 274.12
- LogP: 1.02
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2204993
- Molecule type: Small molecule
- Molecular weight: 897.02
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 274.12
- LogP: 1.02
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM phosphate, pH 7.4, 2 mM MTI, 5 mM DTT, 0.5 unit of xanthine oxidase and variable inhibitor concentration. Inhibitors were present at >10 times the enzyme concentration. Assays for MTA inhibition used 200 μM MTI. Controls having no enzyme and no inhibitor were included in all of the inhibition assays. Ki is the inhibition constant.
- Target name: S-methyl-5'-thioinosine phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(CC3N[C@H](CSc4ccccc4)C(O)C3O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4108769
- Molecule type: Small molecule
- Molecular weight: 372.45
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 114.03
- LogP: 0.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.66; units nM; pChEMBL 9.18; comment 382289

## Query Molecule B
- Canonical SMILES: CSCC1CN(Cc2c[nH]c3c(=O)[nH]cnc23)CC1O
- Properties:
- ChEMBL ID: CHEMBL3914407
- Molecule type: Small molecule
- Molecular weight: 294.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.01
- LogP: 0.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(-c3nc4ccccc4nc3NCCCN(C)C)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4529469
- Molecule type: Unknown
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.08
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5990; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C1c2cccnc2-c2nccc3c2c1nc1ccc(NCc2ccccc2)cc13
- Properties:
- ChEMBL ID: CHEMBL121911
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.77
- LogP: 5
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc3ccccc13)cc(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL470996
- Molecule type: Small molecule
- Molecular weight: 505.02
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.84
- LogP: 6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL289228
- Preferred name: TIPIFARNIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 489.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.84
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as inhibition of HBsAg level incubated for 6 days by microplate-based chemiluminescence immunoassay
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@](C)(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5573615
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
- Properties:
- ChEMBL ID: CHEMBL5593095
- Molecular weight: 407.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PC3 cells upto 200 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nc(C#Cc2ccccc2)n(COCCO)n1
- Properties:
- ChEMBL ID: CHEMBL489699
- Molecule type: Small molecule
- Molecular weight: 286.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.26
- LogP: -0.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## 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: NC(=O)c1nc(C#Cc2ccc(F)cc2)n(COCCO)n1
- Properties:
- ChEMBL ID: CHEMBL489700
- Molecule type: Small molecule
- Molecular weight: 304.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.26
- LogP: -0.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Hepatitis A virus infected african green monkey Vero cells at 10'-4 dilution of 5 mg/ml by plaque formation assay
- Assay organism: Hepatovirus A
- Assay cell type: Vero
- Target name: Hepatovirus A
- Target type: ORGANISM
- Target organism: Hepatovirus A

## Reference Molecule A
- Canonical SMILES: N=C1C(=S)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL571794
- Molecule type: Small molecule
- Molecular weight: 455.2
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.33
- LogP: 5.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## 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: N=C1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL576685
- Molecule type: Small molecule
- Molecular weight: 384.68
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.4
- LogP: 5.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: RBA
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro relative binding affinity by competition with [3H]17-beta-estradiol for estrogen receptor in MCF-7 cell lysate; Not active at the doses tested
- Assay cell type: MCF-7
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL542353
- Molecule type: Small molecule
- Molecular weight: 508.08
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.77
- LogP: 7.1
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## 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 RBA; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL47700
- Molecule type: Small molecule
- Molecular weight: 501.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.07
- LogP: 6.07
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MG-63 cells assessed as reduction in cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MG-63
- Target name: MG-63
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)cc1)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL4797198
- Molecule type: Unknown
- Molecular weight: 988.13
- Heavy atoms: 71
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 167.83
- LogP: 10.35
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5030; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)cc1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4753824
- Molecule type: Unknown
- Molecular weight: 992.09
- Heavy atoms: 71
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 167.83
- LogP: 10.18
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Escherichia coli ATCC 35218 DNA cleavage after 2 hrs by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c3c(c(=O)oc2c1)CN1CCc2ccccc2C1C3
- Properties:
- ChEMBL ID: CHEMBL1241627
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.45
- LogP: 3.76
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## 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: COc1cc2c(cc1OC)C(Cc1cc(=O)oc3cc(C)ccc13)NCC2
- Properties:
- ChEMBL ID: CHEMBL1242887
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.7
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-A804598 from human recombinant P2X7 receptor expressed in human 1321N1 cell membranes after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL2338351
- Molecule type: Small molecule
- Molecular weight: 446.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.82
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2338352
- Molecule type: Small molecule
- Molecular weight: 488.66
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.7
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Bcl-2 G-quadruplex DNA (unknown origin) at compound/DNA ratio 2:1 by CD spectral analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL3093848
- Molecule type: Small molecule
- Molecular weight: 586.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 69
- LogP: 6.13
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 3
- Fraction Csp3: 0.08
- QED: 0.24

## 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: C[n+]1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL3093849
- Molecule type: Small molecule
- Molecular weight: 494.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 5.64
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 2
- Fraction Csp3: 0.06
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARg (unknown origin) expressed in HEK293 cells assessed as induction of receptor transactivation at 1 uM incubated for 17 hrs by PPRE-driven luciferase reporter gene assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4741141
- Molecule type: Unknown
- Molecular weight: 321.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## 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: CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4795671
- Molecule type: Unknown
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.91
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against MDCKII-MDR1 cells assessed as cell viability at 100 uM measured by MTT assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK-MDR1
- Target name: MDCK-MDR1
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCNCC6)ncnc54)nc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5561773
- Molecular weight: 722.89
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 166.07
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.2

## 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@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N)ncnc54)nc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5559456
- Molecular weight: 653.79
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 176.82
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to NRAS G-quadruplex RNA (unknown origin) assessed as hypochromic effect at 5 uM by UV-Visible spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN4CCN(C)CC4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212235
- Molecule type: Small molecule
- Molecular weight: 508.69
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 44.54
- LogP: 6.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## 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: CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN4CCCC4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212797
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.3
- LogP: 7.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1