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: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL519129
- Molecule type: Small molecule
- Molecular weight: 528.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.1
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cccn2)c1
- Properties:
- ChEMBL ID: CHEMBL521979
- Molecule type: Small molecule
- Molecular weight: 468.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.44
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CS incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Citrate synthase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 28577.9; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of EGFR antibody accumulation on human A549 cell surface assessed as ternary complex formation by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)NC(=O)CCC(NC(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)C(=O)O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4795610
- Molecule type: Unknown
- Molecular weight: 2829.17
- Heavy atoms: 201
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 41
- TPSA: 954.66
- LogP: -0.74
- Rotatable bonds: 64
- Ring count: 13
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## 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: CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)C(=O)O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4790091
- Molecule type: Unknown
- Molecular weight: 2288.55
- Heavy atoms: 161
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 35
- TPSA: 836.94
- LogP: -2.81
- Rotatable bonds: 53
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL44172
- Molecule type: Protein
- Molecular weight: 513.55
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 213.94
- LogP: -1.06
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2372709
- Molecule type: Protein
- Molecular weight: 754.84
- Heavy atoms: 54
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -1.91
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(N)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL3676276
- Molecule type: Small molecule
- Molecular weight: 399.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.14
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8; comment 264033

## Query Molecule B
- Canonical SMILES: N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL3676260
- Molecule type: Small molecule
- Molecular weight: 433.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.14
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine pancreatic elastase
- Assay organism: Sus scrofa
- Target name: Pancreatic elastase
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4435850
- Molecule type: Unknown
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N/N=C/NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4534969
- Molecule type: Unknown
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT116 cells assessed as PARP cleavage at 30 uM after 24 hrs using propidium iodide by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1649696
- Molecule type: Small molecule
- Molecular weight: 550.83
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.01
- LogP: 5.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1649694
- Molecule type: Small molecule
- Molecular weight: 550.83
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.01
- LogP: 5.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as reduction in cell viability measured after 4 days by crystal violet staining based 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: Cc1nc(S(C)(=N)=O)ccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4637776
- Molecule type: Unknown
- Molecular weight: 463.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.74
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 323; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: C[C@@H]1COCCN1c1cc(-c2cccnc2F)c2ccnc(-c3ccn[nH]3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4642221
- Molecule type: Unknown
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.82
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in human NCTC-2544 cells assessed as reduction in H2O2-induced ROS level at 30 uM preincubated up to 3 hrs followed by H2O2 addition measured for 30 mins by DCFH-DA staining based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: NCTC-2544
- Target name: NCTC-2544
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)NN1C(C)=C(C(=O)OC)C2c3ccc(OC)c(OC)c3CN3CCc4cc5c(cc4C231)OCO5
- Properties:
- ChEMBL ID: CHEMBL4161450
- Molecule type: Small molecule
- Molecular weight: 523.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 108.03
- LogP: 2.77
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C23c4cc5c(cc4CCN2Cc2c(ccc(OC)c2OC)C13)OCO5
- Properties:
- ChEMBL ID: CHEMBL4175741
- Molecule type: Small molecule
- Molecular weight: 584.63
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 110.83
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: HCV polymerase inhibition assay: HCV polymerase reactions were carried out using a modified mothod of Howe et al., Antimicrobial Agents and Chemotherapy 2004 48(12): 4813-4821.
- Assay organism: Hepatitis C virus genotype 3a (isolate NZL1)
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus genotype 3a (isolate NZL1) (HCV)

## Reference Molecule A
- Canonical SMILES: CCN(c1cc2nn(-c3ccc(Oc4ccc(F)cc4)nc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3645186
- Molecule type: Small molecule
- Molecular weight: 523.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.42
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09; comment 221027

## Query Molecule B
- Canonical SMILES: CCN(c1cc2nn(-c3ccc(NCC(C)C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3645183
- Molecule type: Small molecule
- Molecular weight: 483.64
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.33
- LogP: 4.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL1955918
- Molecule type: Small molecule
- Molecular weight: 479.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.85
- LogP: 2.83
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL1955915
- Molecule type: Small molecule
- Molecular weight: 483.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 136.62
- LogP: 3.47
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL5565491
- Molecular weight: 485.02
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.94
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 441.8; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
- Properties:
- ChEMBL ID: CHEMBL5560353
- Molecular weight: 513.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.38
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity on the compound 48/80 induced release of Histamine from isolated rat peritoneal mast cells at a dose of 5*10e-4 mol
- Assay organism: Rattus norvegicus
- Assay cell type: mast cells
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
- Properties:
- ChEMBL ID: CHEMBL544275
- Molecule type: Small molecule
- Molecular weight: 365.94
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
- Properties:
- ChEMBL ID: CHEMBL539759
- Molecule type: Small molecule
- Molecular weight: 394
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BGC-823 cells assessed as inhibition of cell viability after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)-c1ccccc1OC2c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL4763331
- Molecule type: Unknown
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 4.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26100; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(c1ccccc1OC)Oc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL4787889
- Molecule type: Unknown
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.04