jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: CN(O)C(=O)CS[C@H](c1ccccc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2431004
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 1.44
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2431003
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 1.44
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as cell growth inhibition by MTT 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: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## 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 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4649689
- Molecule type: Unknown
- Molecular weight: 747.84
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 245.43
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Panc1005
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL591429
- Preferred name: PAC-1
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.17
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67606.63; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in pH 7.4 PBS buffer measured up to 48 hrs by reversed-phase HPLC analysis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4873376
- Molecule type: Unknown
- Molecular weight: 1121.32
- Heavy atoms: 80
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 14
- TPSA: 488.06
- LogP: -2.86
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4856311
- Molecule type: Unknown
- Molecular weight: 1144.35
- Heavy atoms: 82
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 13
- TPSA: 483.62
- LogP: -2.08
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and PD-L1 protein extracellular domains were expressed as fusion proteins with detection tags, for PD-1, the tag was the Fc portion of Immunoglobulin (PD-1-Ig) and for PD-L1 it was the 6 histidine motif (PD-L1-His). All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (with) bovine serum albumin and 0.05% (v/v) Tween-20. For the h/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of the binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and the resulting signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between the human proteins PD-1-Ig/PD-L2-His (20 & 5 nM, respectively) and CD80-His/PD-L1-Ig (100 & 10 nM, respectively).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2scnc2c1
- Properties:
- ChEMBL ID: CHEMBL5936735
- Molecular weight: 629.14
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 137.59
- LogP: 6.28
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3; comment 887047

## Query Molecule B
- Canonical SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC[C@@H]3C)cc2Cl)cccc1-c1ccc2scnc2c1
- Properties:
- ChEMBL ID: CHEMBL5875905
- Molecular weight: 595.17
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.27
- LogP: 8.33
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human sEH expressed in baculovirus expression system assessed as reduction in ACPU binding incubated for 1 hr by FRET displacement assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4760255
- Molecule type: Unknown
- Molecular weight: 455.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.91; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4740980
- Molecule type: Unknown
- Molecular weight: 396.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.46
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells at 3 uM using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: U5 small nuclear ribonucleoprotein 200 kDa helicase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1N1Cc3cn(CC(F)(F)F)c(=O)cc3NC1=O)OC(c1ncccc1F)CC2
- Properties:
- ChEMBL ID: CHEMBL4095148
- Molecule type: Small molecule
- Molecular weight: 488.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.46
- LogP: 4.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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: CCCC1=NN2C(=N)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1
- Properties:
- ChEMBL ID: CHEMBL4066070
- Molecule type: Small molecule
- Molecular weight: 408.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.32
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in LPS/IFNgamma-induced TNFalpha mRNA expression in mouse RAW26.7 cells at 1 uM incubated for 20 hrs followed by LPS/IFNgamma stimulation and measured after 4 hrs by RT-qPCR analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL235191
- Preferred name: TACEDINALINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL294481
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.05
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## 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 Ki; relation =; value 13100; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL55505
- Molecule type: Small molecule
- Molecular weight: 355.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1cccc2c(Nc3cc(=O)oc4c3ccc3ccccc34)cccc12
- Properties:
- ChEMBL ID: CHEMBL2022759
- Molecule type: Small molecule
- Molecular weight: 388.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.26
- LogP: 5.85
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cl.Nc1cccc(Nc2cc(=O)oc3c4c(ccc23)CCCC4)c1
- Properties:
- ChEMBL ID: CHEMBL2022767
- Molecule type: Small molecule
- Molecular weight: 342.83
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.26
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in streptozotocin induced C57BL/6 mouse STAM model assessed as reduction of glucose level administered at 10 mg/kg, po daily for 3 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3414621
- Preferred name: TAZEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor 88
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3403793
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 4.03
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CCCC(C)COc1ccc([C@H](CNC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3716058
- Molecule type: Small molecule
- Molecular weight: 481.68
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 4.95
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human kappa opioid receptor
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL415284
- Preferred name: NALORPHINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ALDH1A3 in human PEO1 cells assessed as reduction in aldefluor positive cells at 10 uM incubated for 30 mins by aldefluor assay
- Assay organism: Homo sapiens
- Assay cell type: PEO1
- Target name: Retinaldehyde dehydrogenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL4213859
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## 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: CCN(CC)c1ccc(C=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3416563
- Molecule type: Small molecule
- Molecular weight: 177.25
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1