jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
- Target name: Serine/threonine-protein kinase pim-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnccn1)Nc1ccnc2ccc(C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL1976455
- Molecule type: Small molecule
- Molecular weight: 333.27
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.8
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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 Ki; relation =; value 794.33; units nM; pChEMBL 6.1; comment active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL458997
- Molecule type: Small molecule
- Molecular weight: 468.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB 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: Cc1cc(=O)oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5632639
- Molecular weight: 455.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.61
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5631497
- Molecular weight: 512.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 102.85
- LogP: 5.36
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as compound-Zn2+ complex formation incubated for 1 hr by UV-vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Sc2c(O)cc(OC)c(C(=O)c3c(O)cc(C)cc3O)c2C(=O)OC)c(O)cc(OC)c1C(=O)c1c(O)cccc1O
- Properties:
- ChEMBL ID: CHEMBL5283067
- Molecular weight: 680.64
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 226.58
- LogP: 4.43
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## 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: Cc1cc(O)c(C(=O)c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c(C(=O)c2cc(O)c(O)cc2O)c1
- Properties:
- ChEMBL ID: CHEMBL5274654
- Molecular weight: 556.48
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 209.89
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Hong Kong/498/97(H3N2)) harboring wild type neuraminidase infected in MDCK cells assessed as inhibition of viral replication preincubated for 36 hrs followed by reinfection in new monolayer of MDCK cells every 1 hr for 24 hrs
- Assay organism: Influenza A virus (A/Hong Kong/498/97(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14.77; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CCC(=O)NC(=N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4077568
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 140.61
- LogP: 0.9
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Phytophthora citrophthora assessed as inhibition of radical growth at 0.1 to 1 g/L up to 200 hr
- Assay organism: Phytophthora citrophthora
- Target name: Phytophthora citrophthora
- Target type: ORGANISM
- Target organism: Phytophthora citrophthora

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL73930
- Preferred name: TANGERETIN
- Molecule type: Small molecule
- Molecular weight: 372.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.36
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC
- Properties:
- ChEMBL ID: CHEMBL77993
- Preferred name: 3,5,6,7,8,3',4'-HEPTAMETHOXYFLAVONE
- Molecule type: Small molecule
- Molecular weight: 432.43
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 94.82
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A498 cells
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL265607
- Molecule type: Small molecule
- Molecular weight: 1130.16
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 22
- TPSA: 332.81
- LogP: 2.06
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 257.7; units nM; pChEMBL 6.59

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4293047
- Molecule type: Small molecule
- Molecular weight: 536.6
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 173.7
- LogP: 0.4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4290729
- Molecule type: Small molecule
- Molecular weight: 509.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.83
- LogP: 0.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1cc2ccc3ncc4c(=O)n(-c5ccc(Cl)cc5)[nH]c4c3c2n1
- Properties:
- ChEMBL ID: CHEMBL3144654
- Molecule type: Small molecule
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.5
- LogP: 3.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.29; units nM; pChEMBL 9.54

## Query Molecule B
- Canonical SMILES: Cn1ncc2cc3c(cc21)ncc1c(=O)n(-c2ccc(Cl)cc2)[nH]c13
- Properties:
- ChEMBL ID: CHEMBL3144656
- Molecule type: Small molecule
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.5
- LogP: 3.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
- Assay organism: Homo sapiens
- Assay cell type: SW620/AD300
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H]2CN3C[C@]4(O)[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4646781
- Molecule type: Unknown
- Molecular weight: 586.64
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 99.16
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COc1cc(C[C@H]2CN3C[C@@H]4[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4639635
- Molecule type: Unknown
- Molecular weight: 570.64
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 78.93
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 48 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: COc1cccc2ccc(CNCc3ccc(/C=C/C(=O)NO)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4067118
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(CNCc2ccc3cccc(Cl)c3n2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4094579
- Molecule type: Small molecule
- Molecular weight: 367.84
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on HDAC9 mRNA expression in human THP1 cells at 1 mM after 24 hrs by RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1232164
- Preferred name: SEBACIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 2.28
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.56

## 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: O=C(O)CCCCCCCCCO
- Properties:
- ChEMBL ID: CHEMBL4519263
- Molecule type: Unknown
- Molecular weight: 188.27
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.18
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.55

## 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: Antileishmanial activity against Leishmania amazonensis MPRO/BR/72/M1841 after 3 to 5 days
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4078293
- Molecule type: Small molecule
- Molecular weight: 345.23
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.65
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4680; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human LAPC4 cells at 5 uM incubated for 10 days by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: LAPC4
- Target name: LAPC4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2c(nn1-c1ccc(C#N)cc1)C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(C)C2
- Properties:
- ChEMBL ID: CHEMBL5421466
- Molecular weight: 427.59
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.68
- LogP: 5.58
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.6

## 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: Cc1c2c(nn1-c1ccc(Cl)cc1)C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
- Properties:
- ChEMBL ID: CHEMBL5405162
- Molecular weight: 439.04
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 6.15
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GTPgammaS-induced activation of GIRK1/4 (unknown origin) expressed in HEK293 cells assessed as decrease in channel current after 2 mins at -40 mV holding potential by automated patch-clamp electrophysiology assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kir3.1/Kir3.4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC[C@]13C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL3955249
- Molecule type: Small molecule
- Molecular weight: 654.71
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 157.8
- LogP: 3.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC[C@]13C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL1927832
- Preferred name: EUPHORBIAPROLIFERIN C
- Molecule type: Small molecule
- Molecular weight: 620.69
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 157.8
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human DU-145 cells assessed as radioactivity at 3.7 kBq incubated for 15 to 120 mins
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O[C@H]1CCC[C@@H]1N1CCN(CCCc2cccc([125I])c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5174229
- Molecular weight: 412.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## 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: O[C@H]1CCC[C@@H]1N1CCN(CCc2cccc([125I])c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5177938
- Molecular weight: 398.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1