jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to extracellular tau plaques in Alzheimer patient brain by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=C\c1cc(-c2ccccc2)c(/C=C/c2ccc(N3CCOCC3)cc2)nn1)/c1ccc(N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181535
- Molecule type: Small molecule
- Molecular weight: 530.67
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 6.16
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## 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: COc1ccc(-c2cc(/C=C/c3ccc(N(C)C)cc3)nnc2/C=C/c2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181537
- Molecule type: Small molecule
- Molecular weight: 476.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.49
- LogP: 6.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Forward Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the PBX Calcium Assay Kit from BD (Becton, Dickinson and Company) with calcium indicator dye 51-9000177BKa (BD, 640177), CHO cells expressing NCX1 were loaded with the dye, and after a preincubation period with the test compound, lonomycin (Calbiochem, 407950) was added. Ionomycin is an ionophor for Ca2+ions mediating an increase of intracellular Ca2+ions. Consequently, intracellular Ca2+ions are exchanged against extracellular Na+ions (Ca2+efflux, forward mode). The decrease of intracellular Ca2+ions was detected by measuring the fluorescence of the calcium indicator dye at a wavelength of 520 nm by a FLIPR device.Briefly, similarly as for the reverse mode, for the forward mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (cf. above). A total volume of 100 ul medium per well was used.
- Assay cell type: CHO
- Target name: Sodium/calcium exchanger 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccnc(Cl)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
- Properties:
- ChEMBL ID: CHEMBL3657690
- Molecule type: Small molecule
- Molecular weight: 477.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.34
- LogP: 5.98
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92; comment 276124

## Query Molecule B
- Canonical SMILES: O=C(NCc1nnc2n1CCC2)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1
- Properties:
- ChEMBL ID: CHEMBL3657671
- Molecule type: Small molecule
- Molecular weight: 491.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.16
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged cytoplasmic NTRK3 expressed in baculovirus expression system by Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: NT-3 growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4568087
- Molecule type: Unknown
- Molecular weight: 421.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.13
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4550702
- Molecule type: Unknown
- Molecular weight: 406.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.11
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Casein kinase I isoform gamma-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
- Properties:
- ChEMBL ID: CHEMBL2105728
- Preferred name: CRENOLANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## 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: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of microtubule network in human MCF7 cells at 2 uM incubated for 24 hrs by immunofluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCC(=O)NC1C2CC3CC(C2)CC1C3)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5542991
- Molecular weight: 608.78
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.42
- LogP: 5.21
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## 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 20 mg/ml after 30 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)CSC/C1=C\c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL130911
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 97.99
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## 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: COC(=O)N1C/C(=C\c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL4293916
- Molecule type: Small molecule
- Molecular weight: 397.38
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 127.53
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Survivor increase
- Label type: binary
- Binary semantics: activity
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(COC(COP(=O)(O)O)COP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL413335
- Molecule type: Small molecule
- Molecular weight: 415.19
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 232.6
- LogP: -1.32
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.26

## 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 Survivor increase; comment Not Active
- type Survivor increase; comment Not Active
- type Survivor increase; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2ncn(COC3COP(=O)(O)OC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL351843
- Molecule type: Small molecule
- Molecular weight: 316.21
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 160.63
- LogP: -0.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hrs by MTT assay
- 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: COc1cc(NC(=O)/C=C/c2cccc(N)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3290429
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.81
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63100; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(OC)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3290419
- Molecule type: Small molecule
- Molecular weight: 401.26
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human plasma
- Assay tissue: Plasma
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3084811
- Molecule type: Small molecule
- Molecular weight: 303.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.36
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.82

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

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

## Query Molecule B
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL307636
- Molecule type: Small molecule
- Molecular weight: 235.33
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.12
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 1 hr by scintillation spectroscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL12314
- Preferred name: MESULERGINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 362.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.58
- LogP: 1.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.9

## 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 Ki; relation =; value 776; units nM; pChEMBL 6.11
- type Ki; relation =; value 776.25; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
- Properties:
- ChEMBL ID: CHEMBL46071
- Molecule type: Small molecule
- Molecular weight: 307.38
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 109.14
- LogP: 1.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C/C=C/CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL2112954
- Molecule type: Small molecule
- Molecular weight: 435.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.02
- LogP: 5.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL13470
- Preferred name: SNC-80
- Molecule type: Small molecule
- Molecular weight: 449.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for its activity in vitro with use of isolated guinea pig tracheal spiral strips in the presence (control ); Not active
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3706608
- Molecule type: Small molecule
- Molecular weight: 524.68
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 159.18
- LogP: 2.99
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.13

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCOc1ccccc1C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3706606
- Molecule type: Small molecule
- Molecular weight: 524.68
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 159.18
- LogP: 2.99
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human 786-0 cells assessed as cell growth at 1 x 10'-5 M
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC(=O)Nc1ccc(C[C@H]2C(=O)OC3c4cc(C)cc(O)c4C4=C(C(=O)c5c(O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)cccc5C4=O)N32)cc1
- Properties:
- ChEMBL ID: CHEMBL3586271
- Molecule type: Small molecule
- Molecular weight: 738.83
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 171.93
- LogP: 5.9
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## 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: Cc1cc(O)c2c(c1)C1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3586272
- Molecule type: Small molecule
- Molecular weight: 732.74
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.16
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of BCRP-mediated multidrug resistance in MDCK-II cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK-II
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccc(O)c5)n4)c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4863144
- Molecule type: Unknown
- Molecular weight: 615.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.84
- LogP: 6.77
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.67; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(=O)c4ccc(C)cc4o3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4864633
- Molecule type: Unknown
- Molecular weight: 498.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.01
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.85