jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3[nH]ccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2037112
- Molecule type: Small molecule
- Molecular weight: 403.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.05
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
- Properties:
- ChEMBL ID: CHEMBL2037114
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 57.26
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against GFP-transfected Leishmania donovani HOM/IN/01/2001 promastigotes after 72 hrs
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Cc2nc(Nc3cccc(C(F)(F)F)c3)c3cc([N+](=O)[O-])ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL574671
- Molecule type: Small molecule
- Molecular weight: 502.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.09
- LogP: 5.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Folate receptor in human KB cells assessed as relative fluorescence intensity incubated for 1 hr by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)cc4)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5646761
- Molecular weight: 1180.46
- Heavy atoms: 84
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 281.01
- LogP: 9.88
- Rotatable bonds: 25
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.02

## 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: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5641722
- Molecular weight: 1166.39
- Heavy atoms: 83
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 303.03
- LogP: 8.38
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC1 in human U937 cells assessed as increase in alpha-tubulin acetylation at 5 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCSSCCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL1818028
- Molecule type: Small molecule
- Molecular weight: 776.61
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 163.84
- LogP: 6.8
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## 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: COCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL1818037
- Molecule type: Small molecule
- Molecular weight: 331.17
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.15
- LogP: 1.29
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C.[I-]
- Properties:
- ChEMBL ID: CHEMBL608985
- Molecule type: Small molecule
- Molecular weight: 315.19
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: -2.11
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 97723.72; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-delta/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4090825
- Molecule type: Small molecule
- Molecular weight: 383.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.51
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL1213082
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.51
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL338755
- Molecule type: Small molecule
- Molecular weight: 507.73
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 6.78
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.54; units nM; pChEMBL 9.27

## Query Molecule B
- Canonical SMILES: CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL490060
- Molecule type: Small molecule
- Molecular weight: 535.78
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 7.56
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GST-tagged MKPX (unknown origin) at 10 uM by plate reader analysis using DiFMUP as substrate
- Assay organism: Homo sapiens
- Target name: Dual specificity protein phosphatase 22
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3632913
- Molecule type: Small molecule
- Molecular weight: 861.93
- Heavy atoms: 62
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 245.45
- LogP: 6.13
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.07

## 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: O=C(CCCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3633138
- Molecule type: Small molecule
- Molecular weight: 889.99
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 245.45
- LogP: 6.91
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane permeabilization in Staphylococcus aureus KCTC 1621 at 2 to 8 times MIC concentration up to 300 secs by SYTOX green uptake assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4279072
- Molecule type: Unknown
- Molecular weight: 2450.85
- Heavy atoms: 173
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 35
- TPSA: 1173.62
- LogP: -16.04
- Rotatable bonds: 83
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## 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@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4282539
- Molecule type: Unknown
- Molecular weight: 2482.99
- Heavy atoms: 173
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 35
- TPSA: 1133.16
- LogP: -14.16
- Rotatable bonds: 83
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HL60 cells assessed as accumulation of cells in G2/M phase at 20 nM after 48 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL468454
- Preferred name: ROCAGLAOL
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay
- 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: COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3233705
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.68
- LogP: 4.12
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3233696
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.45
- LogP: 4.04
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
- Assay organism: Homo sapiens
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL549639
- Molecule type: Small molecule
- Molecular weight: 431.55
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL550393
- Molecule type: Small molecule
- Molecular weight: 369.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot
- Assay organism: Homo sapiens
- Assay cell type: R2
- Target name: Proton-coupled folate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2158681
- Molecule type: Small molecule
- Molecular weight: 461.5
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28100; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL590740
- Molecule type: Small molecule
- Molecular weight: 461.5
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H](Oc2ccc(C(=O)O[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4763360
- Molecule type: Unknown
- Molecular weight: 576.57
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.24
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## 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: Cc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4744881
- Molecule type: Unknown
- Molecular weight: 456.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 5.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.3