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: Growth inhibition of human OVCAR-3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL506801
- Molecule type: Small molecule
- Molecular weight: 1127.28
- Heavy atoms: 79
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 367.81
- LogP: -0.13
- Rotatable bonds: 14
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL444444
- Molecule type: Small molecule
- Molecular weight: 1111.28
- Heavy atoms: 78
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 21
- TPSA: 347.58
- LogP: 0.9
- Rotatable bonds: 14
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
- Assay organism: Homo sapiens
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccc(O)cc2O)cs1
- Properties:
- ChEMBL ID: CHEMBL541251
- Molecule type: Small molecule
- Molecular weight: 208.24
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.37
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccc(O)cc2O)cs1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4757374
- Molecule type: Unknown
- Molecular weight: 318.4
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional regulator MvfR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PA14

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5612748
- Molecular weight: 427.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 6.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5614261
- Molecular weight: 365.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Activity Assay: JAK3 and BTK kinases inhibitory activities were measured for the compounds prepared in the Examples through in vitro analysis on the ADP Glow (Glo) platform.Specifically, the inhibitory activities against JAK3 and BTK kinase were measured using a JAK3 kinase assay kit (Promega, V9441) and a BTK kinase assay kit (Promega, V9071) which were purchased from Promega. Recombinant purified human JAK3 and BTK were diluted with 1× kinase reaction buffer (JAK3: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA and 50 uM DTT/BTK: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA, 2 mM MnCl2 and 50 uM DTT) and added to 96 well plates (JAK3: final concentration of 4 ng per reaction/BTK: final concentration of 8 ng per reaction). The compounds prepared in the previous Examples were treated so as to be finally a 1% DMSO aqueous solution, and a substrate cocktail containing ATP (JAK3: final concentration of 5 uM/BTK: final concentration of 10 uM) and 0.2 ug/uL of Poly(Glu4, Tyr1)peptide (JAK3 and BTK final concentration) in the total 25 uL reactants was added to 96-well plates to initiate enzymatic reaction. After incubation (30° C.) for 1 hour, equivalent volume (25 uL per reaction) of ADP Glo was added and incubated (30° C.) for 40 minutes at room temperature. Then, a kinase detection reagent (50 uL per reaction) was added and incubated (30° C.) for 30 minutes at room temperature. The kinase activity was measured by chemiluminescence according to the instructions of ADP Glo kinase assay kit, and the inhibitory activity of the compounds according to the present invention was calculated.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnn(CC)c3)nc3[nH]cc(C#N)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5804028
- Molecular weight: 423.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.55
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7; comment 1070344

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CEMC-7 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CEMC-7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
- Properties:
- ChEMBL ID: CHEMBL2402943
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.02
- LogP: 6.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## 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: CC(C)=CCC[C@H]1C=Cc2c(c(C)cc3c2[nH]c2cc(O)ccc23)O1
- Properties:
- ChEMBL ID: CHEMBL590522
- Preferred name: MAHANINE
- Molecule type: Small molecule
- Molecular weight: 333.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.25
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55820; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL221542
- Preferred name: BETA-SITOSTEROL
- Molecule type: Small molecule
- Molecular weight: 414.72
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in human Calu-3 cells assessed as inhibition of viral replication incubated for 48 hrs by PFU assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Calu-3
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL349724
- Preferred name: KUMATAKENIN
- Molecule type: Small molecule
- Molecular weight: 314.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL77966
- Preferred name: RETUSIN
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: Cc1c(Nc2csc3ncn(N)c(=N)c23)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1831263
- Molecule type: Small molecule
- Molecular weight: 367.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.65
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(c2cc(-c3coc4ccccc4c3=O)[nH]n2)C(=O)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2234788
- Molecule type: Small molecule
- Molecular weight: 366.33
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 116.58
- LogP: 1.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCaP-hr cells expressing AR T877A mutant after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP-hr
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4071454
- Molecule type: Small molecule
- Molecular weight: 325.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.34
- LogP: 2.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human meprin beta expressed in baculovirus infected insect cells using N-benzoyl-L-tyrosyl-p-aminobenzoic acid as substrate
- Assay organism: Homo sapiens
- Target name: Meprin A subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
- Properties:
- ChEMBL ID: CHEMBL308333
- Preferred name: ACTINONIN
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 118.97
- LogP: 1.2
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL311932
- Molecule type: Small molecule
- Molecular weight: 316.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 0.85
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as reduction in cell viability incubated for 48 hrs by Hoechst-33342 staining based cell counting method (Rvb > 25 microM)
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- 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 = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Clc1cccc(Nc2ncc3cccc(OCc4cn(Cc5c(Cl)cccc5Cl)nn4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4795706
- Molecule type: Unknown
- Molecular weight: 511.8
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.75
- LogP: 6.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCl)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1613578
- Molecule type: Small molecule
- Molecular weight: 320.75
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.7
- LogP: 1.22
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.3

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4463; units nM; pChEMBL 5.35; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL586135
- Molecule type: Small molecule
- Molecular weight: 295.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5HT2CR expressed in CHO cells assessed as increase in intracellular calcium release at 1 nM incubated for 15 mins measured at 1 secs interval for 120 secs by calcium 4 dye based FLIPR assay relative to 5-HT
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H](O)CO)[C@@H]1C[C@H](c2ccccc2)CCN1
- Properties:
- ChEMBL ID: CHEMBL4633717
- Molecule type: Unknown
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: -0.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.61

## 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(NCCN1CCOCC1)[C@@H]1C[C@H](CCC2CCCCC2)CCN1
- Properties:
- ChEMBL ID: CHEMBL4645752
- Molecule type: Unknown
- Molecular weight: 351.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL71583
- Molecule type: Small molecule
- Molecular weight: 185.68
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.44
- QED: 0.51

## 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

## Query Molecule B
- Canonical SMILES: SC1=NCCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL431760
- Molecule type: Small molecule
- Molecular weight: 227.72
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.49
- LogP: 1.84
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.9