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: Cytotoxicity against African green monkey Vero cells
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4643598
- Molecule type: Unknown
- Molecular weight: 967.27
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 211.28
- LogP: 5.27
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4642233
- Molecule type: Unknown
- Molecular weight: 1012.26
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 254.42
- LogP: 5.18
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Matrilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL76222
- Preferred name: REBIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 499.68
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.92
- LogP: 1.16
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL279785
- Preferred name: MARIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 331.41
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.76
- LogP: -0.21
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293F
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4759260
- Molecule type: Unknown
- Molecular weight: 539.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109
- LogP: 5.77
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COc1nc2ccccc2cc1-c1nnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)o1
- Properties:
- ChEMBL ID: CHEMBL4764126
- Molecule type: Unknown
- Molecular weight: 588.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 132.13
- LogP: 5.54
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
- Assay organism: Rattus norvegicus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(O)cc1)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL169710
- Molecule type: Small molecule
- Molecular weight: 662.83
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 132.55
- LogP: 5.81
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc(OS(=O)(=O)O)cc1)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL171375
- Molecule type: Small molecule
- Molecular weight: 742.9
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 175.92
- LogP: 5.29
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity on cloned Serotonin transporter
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
- Properties:
- ChEMBL ID: CHEMBL106939
- Preferred name: DASB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 283.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.05
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL107077
- Molecule type: Small molecule
- Molecular weight: 288.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.49
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- 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; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)C5=C(CCCC5)C4=O)c(OC)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL2408025
- Molecule type: Small molecule
- Molecular weight: 541.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.03
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
- Assay organism: Homo sapiens
- Target name: Methionine aminopeptidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2392891
- Molecule type: Small molecule
- Molecular weight: 524.07
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.51
- LogP: 2.77
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

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

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

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCCN2CCN(CCO)CC2)c2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2392892
- Molecule type: Small molecule
- Molecular weight: 538.1
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.51
- LogP: 3.16
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mouse Colon 26 cells at 1 uM after 24 hrs in dark by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: Colon 26
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCNC(=O)c1cccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)c1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3926164
- Molecule type: Small molecule
- Molecular weight: 1634.2
- Heavy atoms: 117
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 20.73
- Rotatable bonds: 32
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCNC(=O)c1ccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)cc1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3941850
- Molecule type: Small molecule
- Molecular weight: 1634.2
- Heavy atoms: 117
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 20.73
- Rotatable bonds: 32
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Omsk hemorrhagic fever virus
- Target type: ORGANISM
- Target organism: Omsk hemorrhagic fever virus

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2Oc2cn(COCCO)c(=O)nc21
- Properties:
- ChEMBL ID: CHEMBL4875977
- Molecule type: Unknown
- Molecular weight: 289.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.82
- LogP: 1.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1ccc(C(OCCOCn2cc3c(nc2=O)Nc2ccccc2O3)(c2ccccc2)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4872020
- Molecule type: Unknown
- Molecular weight: 577.64
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.07
- LogP: 6.09
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JNK2alpha2
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL232601
- Preferred name: GW846105X
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.2
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## 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 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
- Properties:
- ChEMBL ID: CHEMBL232599
- Molecule type: Small molecule
- Molecular weight: 472.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.44
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of microtubule-stimulated ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
- Assay organism: Homo sapiens
- Target name: Centromere-associated protein E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5712053
- Molecular weight: 482.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.65
- LogP: 4.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## 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 IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4303470
- Preferred name: GSK-923295A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 592.14
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.2
- LogP: 4.51
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN E3 ligase/EZH2 in PRC2 complex in human WSUDLCL2 cells assessed as reduction in SUZ12 level at 2.5 uM measured after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: WSUDLCL2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5071489
- Molecule type: Unknown
- Molecular weight: 956.2
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 164.9
- LogP: 6.79
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- 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: CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5093186
- Molecule type: Unknown
- Molecular weight: 956.2
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 162.83
- LogP: 6.46
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.08

## 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: Inhibitory concentration against HepG2 cell line
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c(=O)c3c(O)cc4c(c3oc12)[C@@H]1OC[C@]2(CO2)[C@@H]1O4
- Properties:
- ChEMBL ID: CHEMBL363845
- Molecule type: Small molecule
- Molecular weight: 354.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.66
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13110; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL369474
- Preferred name: PSOROSPERMIN
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as cell growth incubated for 3 days by 3H-thymidine incorporation assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2cccc(F)c2)sc2nc3c(cc12)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL3759210
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 448; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL3760034
- Molecule type: Small molecule
- Molecular weight: 385.92
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 5.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as decrease in helical B conformation at 245 nanometer wavelength by circular dichroism
- Assay organism: Bos taurus
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL455014
- Molecule type: Small molecule
- Molecular weight: 356.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## 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: CCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL467390
- Molecule type: Small molecule
- Molecular weight: 328.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1