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 cisplatin-resistant mouse MB49 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: MB49
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5271232
- Molecular weight: 456.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5289469
- Molecular weight: 458.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full-length human calpain-1 at 5 uM preincubated for 10 mins followed by Suc-LLVY-AMC substrate addition by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3895496
- Molecule type: Small molecule
- Molecular weight: 393.54
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 51.63
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3939229
- Molecule type: Small molecule
- Molecular weight: 422.58
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 47.97
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A pseudotyped Env KNH1144 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
- Properties:
- ChEMBL ID: CHEMBL5278363
- Molecular weight: 442.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6195; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)NCCCC(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4092439
- Molecule type: Small molecule
- Molecular weight: 836.07
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 224.7
- LogP: 3.42
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pGI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MOLT4 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## 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 pGI50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: von Hippel-Lindau disease tumor suppressor/E3 ubiquitin-protein ligase XIAP
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(OCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5402614
- Molecular weight: 1131.49
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 220.63
- LogP: 7.86
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.04

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5425789
- Molecular weight: 1089.41
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 220.63
- LogP: 6.69
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PIM in human MV4-11 cells assessed as reduction in phosphorylated 4EBP1 at Thr70 at 10 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
- Properties:
- ChEMBL ID: CHEMBL4757567
- Molecule type: Unknown
- Molecular weight: 482.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.82
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1N=C(NCC2(CO)CCC2)S/C1=C\c1csc(-c2ccccc2O)n1
- Properties:
- ChEMBL ID: CHEMBL4794863
- Molecule type: Unknown
- Molecular weight: 401.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.81
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSD17beta4 (unknown origin) using NAD+/estradiol as substrate at 324 pM to 57.2 uM after 15 mins by UV-fluorescence assay
- Assay organism: Homo sapiens
- Target name: Peroxisomal multifunctional enzyme type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2cnc3cc(C(=O)N4CCCC(C)(C)C4)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL3103021
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3103033
- Molecule type: Small molecule
- Molecular weight: 339.83
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by neutral red assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)N1CCc2c([nH]c3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL3309539
- Molecule type: Small molecule
- Molecular weight: 444.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.24
- LogP: 6.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25520; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=C(c1ccc([N+](=O)[O-])s1)N1CCc2c([nH]c3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL3309533
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.24
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MDM2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5267044
- Molecular weight: 401.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.2
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL5592473
- Molecular weight: 532.79
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71
- LogP: 6.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JNK1 (unknown origin) up to 10 uM after 1 hr by homogeneous time-resolved fluorescence assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)N(CCO)c4ccccc4Cl)cn3)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3355154
- Molecule type: Small molecule
- Molecular weight: 490.95
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.38
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## 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: Cc1cccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3355163
- Molecule type: Small molecule
- Molecular weight: 446.9
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.94
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human K562 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1255855
- Preferred name: OLIGOMYCIN
- Molecule type: Small molecule
- Molecular weight: 791.08
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.05
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCC(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)/C=C/C(=O)O[C@@H]1[C@H](C)[C@H](CC[C@H](/C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@]2(C)OC=C(C)C2=O)CC)O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)OC(C)=O)O2)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL5268145
- Molecular weight: 899.17
- Heavy atoms: 64
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 167.03
- LogP: 9.3
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of VEGF receptor signaling in VEGF-stimulated HUVEC assessed a effect on p38 MAPK phosphorylation pretreated at 10 to 50 umol/L for 30 mins before VEGF addition by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: MAP kinase p38
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2333111
- Molecule type: Small molecule
- Molecular weight: 389.2
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## 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: COc1cc2ccc(=O)oc2cc1OCC(O)CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2332707
- Molecule type: Small molecule
- Molecular weight: 333.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.14
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of galectin-3 in C57BL/6 mouse jejunum using SK-5100 as substrate incubated for 30 mins by VAA staining based microscopic analysis
- Assay organism: Mus musculus
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](SSCc3ccc(CSS[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc34)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4091223
- Molecule type: Small molecule
- Molecular weight: 933.06
- Heavy atoms: 60
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 24
- TPSA: 338.6
- LogP: -4.15
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](SCc3ccc(CS[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc34)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4070292
- Molecule type: Small molecule
- Molecular weight: 868.93
- Heavy atoms: 58
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 22
- TPSA: 338.6
- LogP: -5.45
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 assessed as leakage of intracellular contents at 4 uM after 2 hrs by scanning electron microscopy
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl)NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1950093
- Molecule type: Small molecule
- Molecular weight: 1127.14
- Heavy atoms: 75
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 245.1
- LogP: 9.52
- Rotatable bonds: 38
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## 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: CCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1950095
- Molecule type: Small molecule
- Molecular weight: 1058.25
- Heavy atoms: 73
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 245.1
- LogP: 8.21
- Rotatable bonds: 38
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1